(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C32H43N7O17 — CID 118460060

About (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 118460060) has the molecular formula C32H43N7O17 and a molecular weight of 797.73 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 118460060
• Molecular Formula: C32H43N7O17
• Molecular Weight: 797.73 g/mol
• Exact Mass: 797.27
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C32H43N7O17/c40-22(36-21(15-26(47)48)28(50)37-20(14-25(45)46)27(49)33-12-10-24(43)44)13-16-4-6-17(7-5-16)35-31(55)34-11-2-1-3-18(29(51)52)38-32(56)39-19(30(53)54)8-9-23(41)42/h4-7,18-21H,1-3,8-15H2,(H,33,49)(H,36,40)(H,37,50)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,51,52)(H,53,54)(H2,34,35,55)(H2,38,39,56)/t18-,19-,20-,21-/m0/s1
• InChIKey: ISRSLOLDZVOXGJ-TUFLPTIASA-N
• XLogP: -1.90
• TPSA: 393.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.73
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 118460060) is (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is ISRSLOLDZVOXGJ-TUFLPTIASA-N. The full InChI is InChI=1S/C32H43N7O17/c40-22(36-21(15-26(47)48)28(50)37-20(14-25(45)46)27(49)33-12-10-24(43)44)13-16-4-6-17(7-5-16)35-31(55)34-11-2-1-3-18(29(51)52)38-32(56)39-19(30(53)54)8-9-23(41)42/h4-7,18-21H,1-3,8-15H2,(H,33,49)(H,36,40)(H,37,50)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,51,52)(H,53,54)(H2,34,35,55)(H2,38,39,56)/t18-,19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 797.73 g/mol, XLogP of -1.90, 26 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118460060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).