(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
C56H87N7O22S — CID 158660312
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
SMILESCCCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O
InChIInChI=1S/C56H87N7O22S/c1-6-9-42(65)32(4)59-54(82)35(30-86-5)25-36(64)28-58-55(83)40(24-31(2)3)62-56(84)41-10-7-22-63(41)46(69)29-85-23-8-11-43(66)38(15-20-50(76)77)60-53(81)34(13-18-48(72)73)27-45(68)39(16-21-51(78)79)61-52(80)33(12-17-47(70)71)26-44(67)37(57)14-19-49(74)75/h31-35,37-41H,6-30,57H2,1-5H3,(H,58,83)(H,59,82)(H,60,81)(H,61,80)(H,62,84)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t32-,33-,34-,35-,37+,38+,39+,40-,41?/m0/s1
InChIKeyQSUDLMWXLDVVTH-CKEUDTMNSA-N
MW1242.41 g/mol
LogP0.57
Rot. Bonds48
About (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 158660312) has the molecular formula C56H87N7O22S and a molecular weight of 1242.41 g/mol. Its IUPAC name is (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.
Molecular Properties
| Compound Name | (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid |
|---|---|
| PubChem CID | 158660312 |
| Molecular Formula | C56H87N7O22S |
| Molecular Weight | 1242.41 g/mol |
| Exact Mass | 1241.56 |
| IUPAC Name | (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid |
| SMILES | CCCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O |
| InChI | InChI=1S/C56H87N7O22S/c1-6-9-42(65)32(4)59-54(82)35(30-86-5)25-36(64)28-58-55(83)40(24-31(2)3)62-56(84)41-10-7-22-63(41)46(69)29-85-23-8-11-43(66)38(15-20-50(76)77)60-53(81)34(13-18-48(72)73)27-45(68)39(16-21-51(78)79)61-52(80)33(12-17-47(70)71)26-44(67)37(57)14-19-49(74)75/h31-35,37-41H,6-30,57H2,1-5H3,(H,58,83)(H,59,82)(H,60,81)(H,61,80)(H,62,84)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t32-,33-,34-,35-,37+,38+,39+,40-,41?/m0/s1 |
| InChIKey | QSUDLMWXLDVVTH-CKEUDTMNSA-N |
| XLogP | 0.57 |
| TPSA | 472.91 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 86 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1242.41 |
| LogP ≤ 5 | 0.57 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The IUPAC name of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 158660312) is (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.
What is the SMILES notation for (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The canonical SMILES for (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CCCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O.
What is the InChIKey of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The InChIKey is QSUDLMWXLDVVTH-CKEUDTMNSA-N. The full InChI is InChI=1S/C56H87N7O22S/c1-6-9-42(65)32(4)59-54(82)35(30-86-5)25-36(64)28-58-55(83)40(24-31(2)3)62-56(84)41-10-7-22-63(41)46(69)29-85-23-8-11-43(66)38(15-20-50(76)77)60-53(81)34(13-18-48(72)73)27-45(68)39(16-21-51(78)79)61-52(80)33(12-17-47(70)71)26-44(67)37(57)14-19-49(74)75/h31-35,37-41H,6-30,57H2,1-5H3,(H,58,83)(H,59,82)(H,60,81)(H,61,80)(H,62,84)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t32-,33-,34-,35-,37+,38+,39+,40-,41?/m0/s1.
What are the key properties of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 1242.41 g/mol, XLogP of 0.57, 48 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 158660312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158660312 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.