2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide

C47H90N16O9 — CID 122183661

About 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide

2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide (PubChem CID 122183661) has the molecular formula C47H90N16O9 and a molecular weight of 1023.34 g/mol. Its IUPAC name is 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 122183661
• Molecular Formula: C47H90N16O9
• Molecular Weight: 1023.34 g/mol
• Exact Mass: 1022.71
• IUPAC Name: 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide
• SMILES: CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(CC)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C47H90N16O9/c1-12-27(8)36(63-40(68)30(14-3)57-37(65)28(48)17-15-19-54-45(50)51)44(72)61-33(22-26(6)7)42(70)58-29(13-2)39(67)59-31(18-16-20-55-46(52)53)41(69)62-34(23-47(9,10)11)43(71)60-32(21-25(4)5)38(66)56-24-35(49)64/h25-34,36H,12-24,48H2,1-11H3,(H2,49,64)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,72)(H,62,69)(H,63,68)(H4,50,51,54)(H4,52,53,55)/t27-,28-,29?,30?,31-,32-,33-,34?,36-/m0/s1
• InChIKey: HINHKFKVAAOPLG-IQAZKUOZSA-N
• XLogP: -2.19
• TPSA: 430.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.34
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide (CID 122183661) is 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(CC)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O.

What is the InChIKey of 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is HINHKFKVAAOPLG-IQAZKUOZSA-N. The full InChI is InChI=1S/C47H90N16O9/c1-12-27(8)36(63-40(68)30(14-3)57-37(65)28(48)17-15-19-54-45(50)51)44(72)61-33(22-26(6)7)42(70)58-29(13-2)39(67)59-31(18-16-20-55-46(52)53)41(69)62-34(23-47(9,10)11)43(71)60-32(21-25(4)5)38(66)56-24-35(49)64/h25-34,36H,12-24,48H2,1-11H3,(H2,49,64)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,72)(H,62,69)(H,63,68)(H4,50,51,54)(H4,52,53,55)/t27-,28-,29?,30?,31-,32-,33-,34?,36-/m0/s1.

What are the key properties of 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide?

2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 1023.34 g/mol, XLogP of -2.19, 34 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 122183661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).