(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C24H39N11O5 — CID 10437816

About (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10437816) has the molecular formula C24H39N11O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10437816
• Molecular Formula: C24H39N11O5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.31
• IUPAC Name: (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C24H39N11O5/c25-11-19(36)34-8-2-5-17(34)21(38)32-15(4-1-7-30-24(27)28)23(40)35-9-3-6-18(35)22(39)33-16(20(26)37)10-14-12-29-13-31-14/h12-13,15-18H,1-11,25H2,(H2,26,37)(H,29,31)(H,32,38)(H,33,39)(H4,27,28,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: AXACDWFJFIOVSZ-XSLAGTTESA-N
• XLogP: -3.60
• TPSA: 261.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	7
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-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 10437816) is (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is AXACDWFJFIOVSZ-XSLAGTTESA-N. The full InChI is InChI=1S/C24H39N11O5/c25-11-19(36)34-8-2-5-17(34)21(38)32-15(4-1-7-30-24(27)28)23(40)35-9-3-6-18(35)22(39)33-16(20(26)37)10-14-12-29-13-31-14/h12-13,15-18H,1-11,25H2,(H2,26,37)(H,29,31)(H,32,38)(H,33,39)(H4,27,28,30)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 561.65 g/mol, XLogP of -3.60, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10437816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).