(2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide

C27H41ClN8O5 — CID 155555947

About (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide

(2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 155555947) has the molecular formula C27H41ClN8O5 and a molecular weight of 593.13 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 155555947
• Molecular Formula: C27H41ClN8O5
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.29
• IUPAC Name: (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
• InChI: InChI=1S/C27H41ClN8O5/c1-15(2)22(33-16(3)37)25(40)34-19(6-4-12-32-27(30)31)24(39)35-20(14-17-8-10-18(28)11-9-17)26(41)36-13-5-7-21(36)23(29)38/h8-11,15,19-22H,4-7,12-14H2,1-3H3,(H2,29,38)(H,33,37)(H,34,40)(H,35,39)(H4,30,31,32)/t19-,20+,21+,22-/m0/s1
• InChIKey: UOIKAJRMKYVBJD-CBPXPLCBSA-N
• XLogP: -0.46
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide (CID 155555947) is (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C.

What is the InChIKey of (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UOIKAJRMKYVBJD-CBPXPLCBSA-N. The full InChI is InChI=1S/C27H41ClN8O5/c1-15(2)22(33-16(3)37)25(40)34-19(6-4-12-32-27(30)31)24(39)35-20(14-17-8-10-18(28)11-9-17)26(41)36-13-5-7-21(36)23(29)38/h8-11,15,19-22H,4-7,12-14H2,1-3H3,(H2,29,38)(H,33,37)(H,34,40)(H,35,39)(H4,30,31,32)/t19-,20+,21+,22-/m0/s1.

What are the key properties of (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide?

(2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 593.13 g/mol, XLogP of -0.46, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155555947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).