(11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

C111H134N22O21 — CID 73348730

About (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

(11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (PubChem CID 73348730) has the molecular formula C111H134N22O21 and a molecular weight of 2112.43 g/mol. Its IUPAC name is (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
• PubChem CID: 73348730
• Molecular Formula: C111H134N22O21
• Molecular Weight: 2112.43 g/mol
• Exact Mass: 2111.01
• IUPAC Name: (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
• SMILES: CN[C@@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C(C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)NCCCC(O)CCCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)C2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc3ccc(cc3)Oc3cc2ccc3O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C111H134N22O21/c1-59(2)43-76(116-5)98(139)122-78-45-63-29-35-68(36-30-63)153-92-49-65(33-39-90(92)135)96(130-102(143)80(53-94(114)137)124-100(78)141)108(149)128-84(55-112)104(145)126-82(47-61-19-9-7-10-20-61)110(151)132-57-86-72(70-25-13-15-27-74(70)120-86)51-88(132)106(147)118-41-17-23-67(134)24-18-42-119-107(148)89-52-73-71-26-14-16-28-75(71)121-87(73)58-133(89)111(152)83(48-62-21-11-8-12-22-62)127-105(146)85(56-113)129-109(150)97-66-34-40-91(136)93(50-66)154-69-37-31-64(32-38-69)46-79(123-99(140)77(117-6)44-60(3)4)101(142)125-81(54-95(115)138)103(144)131-97/h7-16,19-22,25-40,49-50,59-60,67,76-85,88-89,96-97,116-117,120-121,134-136H,17-18,23-24,41-48,51-58,112-113H2,1-6H3,(H2,114,137)(H2,115,138)(H,118,147)(H,119,148)(H,122,139)(H,123,140)(H,124,141)(H,125,142)(H,126,145)(H,127,146)(H,128,149)(H,129,150)(H,130,143)(H,131,144)/t67?,76-,77+,78-,79-,80+,81+,82+,83+,84+,85+,88+,89+,96?,97?/m1/s1
• InChIKey: HLJSMPJNAGHJAW-KIISBFLUSA-N
• XLogP: 2.13
• TPSA: 662.83 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.43
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The IUPAC name of (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (CID 73348730) is (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.

What is the SMILES notation for (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The canonical SMILES for (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is CN[C@@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C(C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)NCCCC(O)CCCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)C2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc3ccc(cc3)Oc3cc2ccc3O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The InChIKey is HLJSMPJNAGHJAW-KIISBFLUSA-N. The full InChI is InChI=1S/C111H134N22O21/c1-59(2)43-76(116-5)98(139)122-78-45-63-29-35-68(36-30-63)153-92-49-65(33-39-90(92)135)96(130-102(143)80(53-94(114)137)124-100(78)141)108(149)128-84(55-112)104(145)126-82(47-61-19-9-7-10-20-61)110(151)132-57-86-72(70-25-13-15-27-74(70)120-86)51-88(132)106(147)118-41-17-23-67(134)24-18-42-119-107(148)89-52-73-71-26-14-16-28-75(71)121-87(73)58-133(89)111(152)83(48-62-21-11-8-12-22-62)127-105(146)85(56-113)129-109(150)97-66-34-40-91(136)93(50-66)154-69-37-31-64(32-38-69)46-79(123-99(140)77(117-6)44-60(3)4)101(142)125-81(54-95(115)138)103(144)131-97/h7-16,19-22,25-40,49-50,59-60,67,76-85,88-89,96-97,116-117,120-121,134-136H,17-18,23-24,41-48,51-58,112-113H2,1-6H3,(H2,114,137)(H2,115,138)(H,118,147)(H,119,148)(H,122,139)(H,123,140)(H,124,141)(H,125,142)(H,126,145)(H,127,146)(H,128,149)(H,129,150)(H,130,143)(H,131,144)/t67?,76-,77+,78-,79-,80+,81+,82+,83+,84+,85+,88+,89+,96?,97?/m1/s1.

What are the key properties of (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

(11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide has a molecular weight of 2112.43 g/mol, XLogP of 2.13, 40 rotatable bonds, 23 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[7-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-hydroxyheptyl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-11-(2-amino-2-oxoethyl)-4-hydroxy-14-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is sourced from PubChem (CID 73348730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).