(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C29H53N9O6 — CID 10312386

About (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10312386) has the molecular formula C29H53N9O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 10312386
• Molecular Formula: C29H53N9O6
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.41
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N(C(C)=O)C(C)=O)[C@@H](C)CC
• InChI: InChI=1S/C29H53N9O6/c1-6-18(3)24(36-26(42)23(13-8-9-15-30)38(19(4)39)20(5)40)27(43)35-21(12-10-16-34-29(31)32)28(44)37-17-11-14-22(37)25(41)33-7-2/h18,21-24H,6-17,30H2,1-5H3,(H,33,41)(H,35,43)(H,36,42)(H4,31,32,34)/t18-,21-,22-,23-,24-/m0/s1
• InChIKey: JWDOUIYDMHTRFX-NHKCCNDQSA-N
• XLogP: -0.92
• TPSA: 235.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10312386) is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N(C(C)=O)C(C)=O)[C@@H](C)CC.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is JWDOUIYDMHTRFX-NHKCCNDQSA-N. The full InChI is InChI=1S/C29H53N9O6/c1-6-18(3)24(36-26(42)23(13-8-9-15-30)38(19(4)39)20(5)40)27(43)35-21(12-10-16-34-29(31)32)28(44)37-17-11-14-22(37)25(41)33-7-2/h18,21-24H,6-17,30H2,1-5H3,(H,33,41)(H,35,43)(H,36,42)(H4,31,32,34)/t18-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 623.80 g/mol, XLogP of -0.92, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-(diacetylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10312386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).