(3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid

C50H70N10O9 — CID 161312460

About (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid

(3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid (PubChem CID 161312460) has the molecular formula C50H70N10O9 and a molecular weight of 955.17 g/mol. Its IUPAC name is (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid
• PubChem CID: 161312460
• Molecular Formula: C50H70N10O9
• Molecular Weight: 955.17 g/mol
• Exact Mass: 954.53
• IUPAC Name: (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(CC(=O)c2ccc3ccccc3c2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C50H70N10O9/c1-5-29(3)37(48(69)59-39(28-44(65)66)41(62)26-36(13-9-21-56-49(52)53)47(68)60-45(46(51)67)30(4)6-2)27-42(63)38(14-10-22-57-50(54)55)58-43(64)24-32-17-15-31(16-18-32)23-40(61)35-20-19-33-11-7-8-12-34(33)25-35/h7-8,11-12,15-20,25,29-30,36-39,45H,5-6,9-10,13-14,21-24,26-28H2,1-4H3,(H2,51,67)(H,58,64)(H,59,69)(H,60,68)(H,65,66)(H4,52,53,56)(H4,54,55,57)/t29-,30-,36?,37-,38-,39-,45-/m0/s1
• InChIKey: YBVYPLNGJDWMAE-NBOYFIHHSA-N
• XLogP: 2.57
• TPSA: 347.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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 (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid?

The IUPAC name of (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid (CID 161312460) is (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid.

What is the SMILES notation for (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid?

The canonical SMILES for (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid is CC[C@H](C)[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(CC(=O)c2ccc3ccccc3c2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC.

What is the InChIKey of (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid?

The InChIKey is YBVYPLNGJDWMAE-NBOYFIHHSA-N. The full InChI is InChI=1S/C50H70N10O9/c1-5-29(3)37(48(69)59-39(28-44(65)66)41(62)26-36(13-9-21-56-49(52)53)47(68)60-45(46(51)67)30(4)6-2)27-42(63)38(14-10-22-57-50(54)55)58-43(64)24-32-17-15-31(16-18-32)23-40(61)35-20-19-33-11-7-8-12-34(33)25-35/h7-8,11-12,15-20,25,29-30,36-39,45H,5-6,9-10,13-14,21-24,26-28H2,1-4H3,(H2,51,67)(H,58,64)(H,59,69)(H,60,68)(H,65,66)(H4,52,53,56)(H4,54,55,57)/t29-,30-,36?,37-,38-,39-,45-/m0/s1.

What are the key properties of (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid?

(3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid has a molecular weight of 955.17 g/mol, XLogP of 2.57, 31 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid is sourced from PubChem (CID 161312460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).