(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
C64H99N15O16 — CID 162670995
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](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)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C64H99N15O16/c1-11-33(5)47(76-56(87)43(30-39-22-17-15-18-23-39)72-53(84)40-24-19-16-20-25-40)59(90)73-44(31-80)57(88)71-42(27-28-46(65)82)55(86)75-49(35(7)13-3)61(92)77-48(34(6)12-2)60(91)74-45(32-81)58(89)79-51-38(10)95-63(94)50(36(8)14-4)78-54(85)41(26-21-29-68-64(66)67)70-52(83)37(9)69-62(51)93/h15-20,22-25,33-38,41-45,47-51,80-81H,11-14,21,26-32H2,1-10H3,(H2,65,82)(H,69,93)(H,70,83)(H,71,88)(H,72,84)(H,73,90)(H,74,91)(H,75,86)(H,76,87)(H,77,92)(H,78,85)(H,79,89)(H4,66,67,68)/t33-,34-,35-,36-,37-,38-,41-,42+,43+,44-,45-,47-,48-,49+,50-,51+/m0/s1
InChIKeyXFKRNRXCHMVGFY-CWKRRBLYSA-N
MW1334.58 g/mol
LogP-2.67
Rot. Bonds35
About (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 162670995) has the molecular formula C64H99N15O16 and a molecular weight of 1334.58 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.
Molecular Properties
| Compound Name | (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide |
|---|---|
| PubChem CID | 162670995 |
| Molecular Formula | C64H99N15O16 |
| Molecular Weight | 1334.58 g/mol |
| Exact Mass | 1333.74 |
| IUPAC Name | (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](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)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC |
| InChI | InChI=1S/C64H99N15O16/c1-11-33(5)47(76-56(87)43(30-39-22-17-15-18-23-39)72-53(84)40-24-19-16-20-25-40)59(90)73-44(31-80)57(88)71-42(27-28-46(65)82)55(86)75-49(35(7)13-3)61(92)77-48(34(6)12-2)60(91)74-45(32-81)58(89)79-51-38(10)95-63(94)50(36(8)14-4)78-54(85)41(26-21-29-68-64(66)67)70-52(83)37(9)69-62(51)93/h15-20,22-25,33-38,41-45,47-51,80-81H,11-14,21,26-32H2,1-10H3,(H2,65,82)(H,69,93)(H,70,83)(H,71,88)(H,72,84)(H,73,90)(H,74,91)(H,75,86)(H,76,87)(H,77,92)(H,78,85)(H,79,89)(H4,66,67,68)/t33-,34-,35-,36-,37-,38-,41-,42+,43+,44-,45-,47-,48-,49+,50-,51+/m0/s1 |
| InChIKey | XFKRNRXCHMVGFY-CWKRRBLYSA-N |
| XLogP | -2.67 |
| TPSA | 494.35 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1334.58 |
| LogP ≤ 5 | -2.67 |
| 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)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (CID 162670995) is (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](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)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
The InChIKey is XFKRNRXCHMVGFY-CWKRRBLYSA-N. The full InChI is InChI=1S/C64H99N15O16/c1-11-33(5)47(76-56(87)43(30-39-22-17-15-18-23-39)72-53(84)40-24-19-16-20-25-40)59(90)73-44(31-80)57(88)71-42(27-28-46(65)82)55(86)75-49(35(7)13-3)61(92)77-48(34(6)12-2)60(91)74-45(32-81)58(89)79-51-38(10)95-63(94)50(36(8)14-4)78-54(85)41(26-21-29-68-64(66)67)70-52(83)37(9)69-62(51)93/h15-20,22-25,33-38,41-45,47-51,80-81H,11-14,21,26-32H2,1-10H3,(H2,65,82)(H,69,93)(H,70,83)(H,71,88)(H,72,84)(H,73,90)(H,74,91)(H,75,86)(H,76,87)(H,77,92)(H,78,85)(H,79,89)(H4,66,67,68)/t33-,34-,35-,36-,37-,38-,41-,42+,43+,44-,45-,47-,48-,49+,50-,51+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 1334.58 g/mol, XLogP of -2.67, 35 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-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]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 162670995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162670995 — identifiers, structure, computed properties (public domain)
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