(11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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

C107H126N22O21 — CID 73347218

About (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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 73347218) has the molecular formula C107H126N22O21 and a molecular weight of 2056.32 g/mol. Its IUPAC name is (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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: 73347218
• Molecular Formula: C107H126N22O21
• Molecular Weight: 2056.32 g/mol
• Exact Mass: 2054.95
• IUPAC Name: (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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)NCC(O)CNC(=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/C107H126N22O21/c1-55(2)37-72(112-5)94(135)118-74-39-59-25-31-64(32-26-59)149-88-43-61(29-35-86(88)131)92(126-98(139)76(47-90(110)133)120-96(74)137)104(145)124-80(49-108)100(141)122-78(41-57-17-9-7-10-18-57)106(147)128-53-82-68(66-21-13-15-23-70(66)116-82)45-84(128)102(143)114-51-63(130)52-115-103(144)85-46-69-67-22-14-16-24-71(67)117-83(69)54-129(85)107(148)79(42-58-19-11-8-12-20-58)123-101(142)81(50-109)125-105(146)93-62-30-36-87(132)89(44-62)150-65-33-27-60(28-34-65)40-75(119-95(136)73(113-6)38-56(3)4)97(138)121-77(48-91(111)134)99(140)127-93/h7-36,43-44,55-56,63,72-81,84-85,92-93,112-113,116-117,130-132H,37-42,45-54,108-109H2,1-6H3,(H2,110,133)(H2,111,134)(H,114,143)(H,115,144)(H,118,135)(H,119,136)(H,120,137)(H,121,138)(H,122,141)(H,123,142)(H,124,145)(H,125,146)(H,126,139)(H,127,140)/t63?,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,84+,85+,92?,93?/m1/s1
• InChIKey: IWPXPZGHSIXNHF-MBCIYFQRSA-N
• XLogP: 0.57
• TPSA: 662.83 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.32
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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 73347218) is (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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)NCC(O)CNC(=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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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 IWPXPZGHSIXNHF-MBCIYFQRSA-N. The full InChI is InChI=1S/C107H126N22O21/c1-55(2)37-72(112-5)94(135)118-74-39-59-25-31-64(32-26-59)149-88-43-61(29-35-86(88)131)92(126-98(139)76(47-90(110)133)120-96(74)137)104(145)124-80(49-108)100(141)122-78(41-57-17-9-7-10-18-57)106(147)128-53-82-68(66-21-13-15-23-70(66)116-82)45-84(128)102(143)114-51-63(130)52-115-103(144)85-46-69-67-22-14-16-24-71(67)117-83(69)54-129(85)107(148)79(42-58-19-11-8-12-20-58)123-101(142)81(50-109)125-105(146)93-62-30-36-87(132)89(44-62)150-65-33-27-60(28-34-65)40-75(119-95(136)73(113-6)38-56(3)4)97(138)121-77(48-91(111)134)99(140)127-93/h7-36,43-44,55-56,63,72-81,84-85,92-93,112-113,116-117,130-132H,37-42,45-54,108-109H2,1-6H3,(H2,110,133)(H2,111,134)(H,114,143)(H,115,144)(H,118,135)(H,119,136)(H,120,137)(H,121,138)(H,122,141)(H,123,142)(H,124,145)(H,125,146)(H,126,139)(H,127,140)/t63?,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,84+,85+,92?,93?/m1/s1.

What are the key properties of (11S,14R)-N-[(2S)-3-amino-1-[[(2S)-1-[(3S)-3-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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 2056.32 g/mol, XLogP of 0.57, 36 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-[[3-[[(3S)-2-[(2S)-2-[[(2S)-3-amino-2-[[(11S,14R)-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-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-hydroxypropyl]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 73347218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).