(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide

C27H40ClN9O6 — CID 155554827

About (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 155554827) has the molecular formula C27H40ClN9O6 and a molecular weight of 622.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 155554827
• Molecular Formula: C27H40ClN9O6
• Molecular Weight: 622.13 g/mol
• Exact Mass: 621.28
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
• InChI: InChI=1S/C27H40ClN9O6/c1-15(38)34-18(4-2-12-33-27(31)32)24(41)35-19(10-11-22(29)39)25(42)36-20(14-16-6-8-17(28)9-7-16)26(43)37-13-3-5-21(37)23(30)40/h6-9,18-21H,2-5,10-14H2,1H3,(H2,29,39)(H2,30,40)(H,34,38)(H,35,41)(H,36,42)(H4,31,32,33)/t18-,19-,20+,21+/m0/s1
• InChIKey: AQFSRNQRSXLKSH-UWHLTILDSA-N
• XLogP: -1.85
• TPSA: 258.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.13
LogP ≤ 5	-1.85
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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide (CID 155554827) is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is AQFSRNQRSXLKSH-UWHLTILDSA-N. The full InChI is InChI=1S/C27H40ClN9O6/c1-15(38)34-18(4-2-12-33-27(31)32)24(41)35-19(10-11-22(29)39)25(42)36-20(14-16-6-8-17(28)9-7-16)26(43)37-13-3-5-21(37)23(30)40/h6-9,18-21H,2-5,10-14H2,1H3,(H2,29,39)(H2,30,40)(H,34,38)(H,35,41)(H,36,42)(H4,31,32,33)/t18-,19-,20+,21+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 622.13 g/mol, XLogP of -1.85, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 155554827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).