(2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

C62H101N15O15 — CID 162653499

About (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

(2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 162653499) has the molecular formula C62H101N15O15 and a molecular weight of 1296.58 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 162653499
• Molecular Formula: C62H101N15O15
• Molecular Weight: 1296.58 g/mol
• Exact Mass: 1295.76
• IUPAC Name: (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C2CCCCC2)C(=O)O[C@H]1C)C1CCCCC1)[C@@H](C)CC
• InChI: InChI=1S/C62H101N15O15/c1-8-33(3)46(74-54(84)42(66-7)30-37-20-13-10-14-21-37)57(87)71-43(31-78)55(85)70-41(27-28-45(63)80)53(83)73-47(34(4)9-2)58(88)76-49(38-22-15-11-16-23-38)60(90)72-44(32-79)56(86)75-48-36(6)92-61(91)50(39-24-17-12-18-25-39)77-52(82)40(26-19-29-67-62(64)65)69-51(81)35(5)68-59(48)89/h10,13-14,20-21,33-36,38-44,46-50,66,78-79H,8-9,11-12,15-19,22-32H2,1-7H3,(H2,63,80)(H,68,89)(H,69,81)(H,70,85)(H,71,87)(H,72,90)(H,73,83)(H,74,84)(H,75,86)(H,76,88)(H,77,82)(H4,64,65,67)/t33-,34-,35-,36-,40-,41+,42+,43-,44-,46-,47+,48+,49?,50?/m0/s1
• InChIKey: DXJPYJURQHGEJJ-FXNFTQGJSA-N
• XLogP: -2.81
• TPSA: 477.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.58
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (CID 162653499) is (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C2CCCCC2)C(=O)O[C@H]1C)C1CCCCC1)[C@@H](C)CC.

What is the InChIKey of (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is DXJPYJURQHGEJJ-FXNFTQGJSA-N. The full InChI is InChI=1S/C62H101N15O15/c1-8-33(3)46(74-54(84)42(66-7)30-37-20-13-10-14-21-37)57(87)71-43(31-78)55(85)70-41(27-28-45(63)80)53(83)73-47(34(4)9-2)58(88)76-49(38-22-15-11-16-23-38)60(90)72-44(32-79)56(86)75-48-36(6)92-61(91)50(39-24-17-12-18-25-39)77-52(82)40(26-19-29-67-62(64)65)69-51(81)35(5)68-59(48)89/h10,13-14,20-21,33-36,38-44,46-50,66,78-79H,8-9,11-12,15-19,22-32H2,1-7H3,(H2,63,80)(H,68,89)(H,69,81)(H,70,85)(H,71,87)(H,72,90)(H,73,83)(H,74,84)(H,75,86)(H,76,88)(H,77,82)(H4,64,65,67)/t33-,34-,35-,36-,40-,41+,42+,43-,44-,46-,47+,48+,49?,50?/m0/s1.

What are the key properties of (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

(2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1296.58 g/mol, XLogP of -2.81, 32 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 162653499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).