(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid

C50H89N15O14 — CID 58071102

About (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid

(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid (PubChem CID 58071102) has the molecular formula C50H89N15O14 and a molecular weight of 1124.35 g/mol. Its IUPAC name is (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
• PubChem CID: 58071102
• Molecular Formula: C50H89N15O14
• Molecular Weight: 1124.35 g/mol
• Exact Mass: 1123.67
• IUPAC Name: (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C50H89N15O14/c1-5-27(2)32(43(52)75)24-40(70)35(25-42(73)74)64-45(77)29(4)21-37(67)36(26-66)65-47(79)31(13-9-19-60-49(55)56)23-38(68)33(14-10-20-61-50(57)58)63-46(78)30(12-6-7-17-51)22-39(69)34(15-16-41(71)72)62-44(76)28(3)11-8-18-59-48(53)54/h27-36,66H,5-26,51H2,1-4H3,(H2,52,75)(H,62,76)(H,63,78)(H,64,77)(H,65,79)(H,71,72)(H,73,74)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t27-,28-,29+,30+,31+,32-,33-,34-,35-,36-/m0/s1
• InChIKey: BXQOOMQZHCGUPJ-PCAWJSHTSA-N
• XLogP: -2.96
• TPSA: 541.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.35
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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 (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid?

The IUPAC name of (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid (CID 58071102) is (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid.

What is the SMILES notation for (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid?

The canonical SMILES for (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid is CC[C@H](C)[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CCCN=C(N)N)C(N)=O.

What is the InChIKey of (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid?

The InChIKey is BXQOOMQZHCGUPJ-PCAWJSHTSA-N. The full InChI is InChI=1S/C50H89N15O14/c1-5-27(2)32(43(52)75)24-40(70)35(25-42(73)74)64-45(77)29(4)21-37(67)36(26-66)65-47(79)31(13-9-19-60-49(55)56)23-38(68)33(14-10-20-61-50(57)58)63-46(78)30(12-6-7-17-51)22-39(69)34(15-16-41(71)72)62-44(76)28(3)11-8-18-59-48(53)54/h27-36,66H,5-26,51H2,1-4H3,(H2,52,75)(H,62,76)(H,63,78)(H,64,77)(H,65,79)(H,71,72)(H,73,74)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t27-,28-,29+,30+,31+,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid?

(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid has a molecular weight of 1124.35 g/mol, XLogP of -2.96, 45 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid is sourced from PubChem (CID 58071102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).