(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C43H65N9O12 — CID 166794657

About (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 166794657) has the molecular formula C43H65N9O12 and a molecular weight of 900.04 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 166794657
• Molecular Formula: C43H65N9O12
• Molecular Weight: 900.04 g/mol
• Exact Mass: 899.48
• IUPAC Name: (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCCN(CCN(CCN)CC(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1)CC(=O)O
• InChI: InChI=1S/C43H65N9O12/c44-16-19-51(21-22-52(20-17-45)27-38(56)57)26-36(53)47-25-28-8-12-31(13-9-28)39(58)48-35(24-29-10-11-30-5-1-2-6-32(30)23-29)40(59)46-18-4-3-7-33(41(60)61)49-43(64)50-34(42(62)63)14-15-37(54)55/h1-2,5-6,10-11,23,28,31,33-35H,3-4,7-9,12-22,24-27,44-45H2,(H,46,59)(H,47,53)(H,48,58)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H2,49,50,64)/t28?,31?,33-,34-,35?/m0/s1
• InChIKey: SPFHGAQZCIZHOR-QXADLIJKSA-N
• XLogP: -0.25
• TPSA: 336.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.04
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 166794657) is (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCN(CCN(CCN)CC(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1)CC(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SPFHGAQZCIZHOR-QXADLIJKSA-N. The full InChI is InChI=1S/C43H65N9O12/c44-16-19-51(21-22-52(20-17-45)27-38(56)57)26-36(53)47-25-28-8-12-31(13-9-28)39(58)48-35(24-29-10-11-30-5-1-2-6-32(30)23-29)40(59)46-18-4-3-7-33(41(60)61)49-43(64)50-34(42(62)63)14-15-37(54)55/h1-2,5-6,10-11,23,28,31,33-35H,3-4,7-9,12-22,24-27,44-45H2,(H,46,59)(H,47,53)(H,48,58)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H2,49,50,64)/t28?,31?,33-,34-,35?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 900.04 g/mol, XLogP of -0.25, 30 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 166794657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).