(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C25H46N8O6 — CID 10196529

About (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10196529) has the molecular formula C25H46N8O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 10196529
• Molecular Formula: C25H46N8O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.35
• IUPAC Name: (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]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](NC(C)=O)[C@H](C)O)[C@@H](C)CC
• InChI: InChI=1S/C25H46N8O6/c1-6-14(3)19(32-23(38)20(15(4)34)30-16(5)35)22(37)31-17(10-8-12-29-25(26)27)24(39)33-13-9-11-18(33)21(36)28-7-2/h14-15,17-20,34H,6-13H2,1-5H3,(H,28,36)(H,30,35)(H,31,37)(H,32,38)(H4,26,27,29)/t14-,15-,17-,18-,19+,20-/m0/s1
• InChIKey: PTQFYHIZBIHSKN-SYVORCANSA-N
• XLogP: -1.93
• TPSA: 221.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10196529) is (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]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](NC(C)=O)[C@H](C)O)[C@@H](C)CC.

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

The InChIKey is PTQFYHIZBIHSKN-SYVORCANSA-N. The full InChI is InChI=1S/C25H46N8O6/c1-6-14(3)19(32-23(38)20(15(4)34)30-16(5)35)22(37)31-17(10-8-12-29-25(26)27)24(39)33-13-9-11-18(33)21(36)28-7-2/h14-15,17-20,34H,6-13H2,1-5H3,(H,28,36)(H,30,35)(H,31,37)(H,32,38)(H4,26,27,29)/t14-,15-,17-,18-,19+,20-/m0/s1.

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

(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 554.69 g/mol, XLogP of -1.93, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10196529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).