(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C46H71N13O9 — CID 72706282

About (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 72706282) has the molecular formula C46H71N13O9 and a molecular weight of 950.16 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 72706282
• Molecular Formula: C46H71N13O9
• Molecular Weight: 950.16 g/mol
• Exact Mass: 949.55
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCN(CC(=O)c2ccc3ccccc3c2)CC1)[C@@H](C)CC)C(N)=O
• InChI: InChI=1S/C46H71N13O9/c1-5-26(3)37(39(47)63)57-41(65)33(14-10-20-53-46(50)51)55-43(67)34(24-36(61)62)56-44(68)38(27(4)6-2)58-42(66)32(13-9-19-52-45(48)49)54-40(64)29-17-21-59(22-18-29)25-35(60)31-16-15-28-11-7-8-12-30(28)23-31/h7-8,11-12,15-16,23,26-27,29,32-34,37-38H,5-6,9-10,13-14,17-22,24-25H2,1-4H3,(H2,47,63)(H,54,64)(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,61,62)(H4,48,49,52)(H4,50,51,53)/t26-,27-,32-,33-,34-,37-,38-/m0/s1
• InChIKey: HOZMAMBGZQRXIV-BOSGGJQNSA-N
• XLogP: -0.68
• TPSA: 375.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.16
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 72706282) is (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCN(CC(=O)c2ccc3ccccc3c2)CC1)[C@@H](C)CC)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is HOZMAMBGZQRXIV-BOSGGJQNSA-N. The full InChI is InChI=1S/C46H71N13O9/c1-5-26(3)37(39(47)63)57-41(65)33(14-10-20-53-46(50)51)55-43(67)34(24-36(61)62)56-44(68)38(27(4)6-2)58-42(66)32(13-9-19-52-45(48)49)54-40(64)29-17-21-59(22-18-29)25-35(60)31-16-15-28-11-7-8-12-30(28)23-31/h7-8,11-12,15-16,23,26-27,29,32-34,37-38H,5-6,9-10,13-14,17-22,24-25H2,1-4H3,(H2,47,63)(H,54,64)(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,61,62)(H4,48,49,52)(H4,50,51,53)/t26-,27-,32-,33-,34-,37-,38-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 950.16 g/mol, XLogP of -0.68, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 72706282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).