(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid

C44H63N9O16 — CID 101122124

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 101122124) has the molecular formula C44H63N9O16 and a molecular weight of 974.03 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 101122124
• Molecular Formula: C44H63N9O16
• Molecular Weight: 974.03 g/mol
• Exact Mass: 973.44
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CNC(=O)C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C44H63N9O16/c45-16-6-4-10-31(41(65)50-32(44(68)69)11-5-7-17-46)49-42(66)33(20-28-12-14-30(15-13-28)29-8-2-1-3-9-29)48-35(54)21-47-43(67)34(53(26-39(61)62)27-40(63)64)22-51(23-36(55)56)18-19-52(24-37(57)58)25-38(59)60/h1-3,8-9,12-15,31-34H,4-7,10-11,16-27,45-46H2,(H,47,67)(H,48,54)(H,49,66)(H,50,65)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,68,69)/t31-,32-,33-,34?/m0/s1
• InChIKey: XCJASWBYITZEOS-WUPFMNCUSA-N
• XLogP: -2.49
• TPSA: 401.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.03
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid (CID 101122124) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CNC(=O)C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is XCJASWBYITZEOS-WUPFMNCUSA-N. The full InChI is InChI=1S/C44H63N9O16/c45-16-6-4-10-31(41(65)50-32(44(68)69)11-5-7-17-46)49-42(66)33(20-28-12-14-30(15-13-28)29-8-2-1-3-9-29)48-35(54)21-47-43(67)34(53(26-39(61)62)27-40(63)64)22-51(23-36(55)56)18-19-52(24-37(57)58)25-38(59)60/h1-3,8-9,12-15,31-34H,4-7,10-11,16-27,45-46H2,(H,47,67)(H,48,54)(H,49,66)(H,50,65)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,68,69)/t31-,32-,33-,34?/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 974.03 g/mol, XLogP of -2.49, 36 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 101122124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).