(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide

C28H45N9O5 — CID 54442779

About (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 54442779) has the molecular formula C28H45N9O5 and a molecular weight of 587.73 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 54442779
• Molecular Formula: C28H45N9O5
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.35
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
• InChI: InChI=1S/C28H45N9O5/c1-17(2)14-21(36-24(39)19(29)15-18-8-4-3-5-9-18)25(40)35-20(10-6-12-33-28(31)32)27(42)37-13-7-11-22(37)26(41)34-16-23(30)38/h3-5,8-9,17,19-22H,6-7,10-16,29H2,1-2H3,(H2,30,38)(H,34,41)(H,35,40)(H,36,39)(H4,31,32,33)/t19-,20+,21+,22+/m1/s1
• InChIKey: WPHXHYYRFYTKLV-MLNNCEHLSA-N
• XLogP: -1.78
• TPSA: 241.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	-1.78
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)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide (CID 54442779) is (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is WPHXHYYRFYTKLV-MLNNCEHLSA-N. The full InChI is InChI=1S/C28H45N9O5/c1-17(2)14-21(36-24(39)19(29)15-18-8-4-3-5-9-18)25(40)35-20(10-6-12-33-28(31)32)27(42)37-13-7-11-22(37)26(41)34-16-23(30)38/h3-5,8-9,17,19-22H,6-7,10-16,29H2,1-2H3,(H2,30,38)(H,34,41)(H,35,40)(H,36,39)(H4,31,32,33)/t19-,20+,21+,22+/m1/s1.

What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 587.73 g/mol, XLogP of -1.78, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54442779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).