(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C45H76N14O10 — CID 73356114

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 73356114) has the molecular formula C45H76N14O10 and a molecular weight of 973.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 73356114
• Molecular Formula: C45H76N14O10
• Molecular Weight: 973.19 g/mol
• Exact Mass: 972.59
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCN)C(=O)NC1(C(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCCC1
• InChI: InChI=1S/C45H76N14O10/c46-21-9-6-14-29(49)36(61)53-30(15-10-24-52-44(50)51)37(62)54-32(18-23-48)39(64)58-45(19-7-1-2-8-20-45)43(69)57-31(17-22-47)38(63)56-34(27-60)41(66)59-25-11-16-35(59)40(65)55-33(42(67)68)26-28-12-4-3-5-13-28/h3-5,12-13,29-35,60H,1-2,6-11,14-27,46-49H2,(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,69)(H,58,64)(H,67,68)(H4,50,51,52)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: CXIFKWQLQDGOCT-POFDKVPJSA-N
• XLogP: -3.86
• TPSA: 420.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.19
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 73356114) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCN)C(=O)NC1(C(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCCC1.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is CXIFKWQLQDGOCT-POFDKVPJSA-N. The full InChI is InChI=1S/C45H76N14O10/c46-21-9-6-14-29(49)36(61)53-30(15-10-24-52-44(50)51)37(62)54-32(18-23-48)39(64)58-45(19-7-1-2-8-20-45)43(69)57-31(17-22-47)38(63)56-34(27-60)41(66)59-25-11-16-35(59)40(65)55-33(42(67)68)26-28-12-4-3-5-13-28/h3-5,12-13,29-35,60H,1-2,6-11,14-27,46-49H2,(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,69)(H,58,64)(H,67,68)(H4,50,51,52)/t29-,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 973.19 g/mol, XLogP of -3.86, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 73356114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).