[(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium

C50H75N13O10+2 — CID 131955157

About [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium

[(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 131955157) has the molecular formula C50H75N13O10+2 and a molecular weight of 1018.23 g/mol. Its IUPAC name is [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium
• PubChem CID: 131955157
• Molecular Formula: C50H75N13O10+2
• Molecular Weight: 1018.23 g/mol
• Exact Mass: 1017.57
• IUPAC Name: [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium
• SMILES: NC(N)=[NH+]CCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C50H73N13O10/c51-22-8-7-17-35(52)43(67)59-36(18-9-23-55-50(53)54)47(71)63-26-12-21-41(63)49(73)62-25-10-19-39(62)45(69)56-29-42(66)58-37(28-33-15-5-2-6-16-33)44(68)60-38(31-65)48(72)61-24-11-20-40(61)46(70)57-34(30-64)27-32-13-3-1-4-14-32/h1-6,13-16,30,34-41,65H,7-12,17-29,31,51-52H2,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H4,53,54,55)/p+2/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: NYHATVJFZOQSSH-PVEGFDORSA-P
• XLogP: -5.43
• TPSA: 363.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.23
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium (CID 131955157) is [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium is NC(N)=[NH+]CCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1.

What is the InChIKey of [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium?

The InChIKey is NYHATVJFZOQSSH-PVEGFDORSA-P. The full InChI is InChI=1S/C50H73N13O10/c51-22-8-7-17-35(52)43(67)59-36(18-9-23-55-50(53)54)47(71)63-26-12-21-41(63)49(73)62-25-10-19-39(62)45(69)56-29-42(66)58-37(28-33-15-5-2-6-16-33)44(68)60-38(31-65)48(72)61-24-11-20-40(61)46(70)57-34(30-64)27-32-13-3-1-4-14-32/h1-6,13-16,30,34-41,65H,7-12,17-29,31,51-52H2,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H4,53,54,55)/p+2/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium?

[(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 1018.23 g/mol, XLogP of -5.43, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[(2S)-2-amino-6-azaniumylhexanoyl]amino]-5-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 131955157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).