(3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid

C50H80N6O15 — CID 162012195

About (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid

(3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid (PubChem CID 162012195) has the molecular formula C50H80N6O15 and a molecular weight of 1005.22 g/mol. Its IUPAC name is (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid
• PubChem CID: 162012195
• Molecular Formula: C50H80N6O15
• Molecular Weight: 1005.22 g/mol
• Exact Mass: 1004.57
• IUPAC Name: (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid
• SMILES: CCCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(C)CC)CC(C)C)C(=O)O
• InChI: InChI=1S/C50H80N6O15/c1-7-9-10-12-31(50(70)71)22-41(61)37-13-11-20-56(37)45(65)19-16-38(58)30(6)53-48(68)32(21-28(3)4)24-42(62)47(29(5)8-2)55-49(69)33(25-46(66)67)23-40(60)35(14-17-43(51)63)54-44(64)18-15-39(59)36-26-34(57)27-52-36/h28-37,47,52,57H,7-27H2,1-6H3,(H2,51,63)(H,53,68)(H,54,64)(H,55,69)(H,66,67)(H,70,71)/t29?,30-,31+,32+,33-,34+,35-,36-,37-,47-/m0/s1
• InChIKey: GQLHPUKNEMRTNV-GRYLPABOSA-N
• XLogP: 2.10
• TPSA: 342.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.22
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?

The IUPAC name of (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid (CID 162012195) is (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid.

What is the SMILES notation for (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?

The canonical SMILES for (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid is CCCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(C)CC)CC(C)C)C(=O)O.

What is the InChIKey of (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?

The InChIKey is GQLHPUKNEMRTNV-GRYLPABOSA-N. The full InChI is InChI=1S/C50H80N6O15/c1-7-9-10-12-31(50(70)71)22-41(61)37-13-11-20-56(37)45(65)19-16-38(58)30(6)53-48(68)32(21-28(3)4)24-42(62)47(29(5)8-2)55-49(69)33(25-46(66)67)23-40(60)35(14-17-43(51)63)54-44(64)18-15-39(59)36-26-34(57)27-52-36/h28-37,47,52,57H,7-27H2,1-6H3,(H2,51,63)(H,53,68)(H,54,64)(H,55,69)(H,66,67)(H,70,71)/t29?,30-,31+,32+,33-,34+,35-,36-,37-,47-/m0/s1.

What are the key properties of (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?

(3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid has a molecular weight of 1005.22 g/mol, XLogP of 2.10, 36 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid is sourced from PubChem (CID 162012195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).