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

C33H48N8O15 — CID 167097617

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

(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 167097617) has the molecular formula C33H48N8O15 and a molecular weight of 796.79 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 167097617
• Molecular Formula: C33H48N8O15
• Molecular Weight: 796.79 g/mol
• Exact Mass: 796.32
• IUPAC Name: (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C33H48N8O15/c34-11-3-13-35-28(49)22(15-26(45)46)39-29(50)23(16-27(47)48)38-24(42)14-18-5-7-19(8-6-18)17-37-32(55)36-12-2-1-4-20(30(51)52)40-33(56)41-21(31(53)54)9-10-25(43)44/h5-8,20-23H,1-4,9-17,34H2,(H,35,49)(H,38,42)(H,39,50)(H,43,44)(H,45,46)(H,47,48)(H,51,52)(H,53,54)(H2,36,37,55)(H2,40,41,56)/t20-,21-,22-,23-/m0/s1
• InChIKey: ILQJPTAAMFDEAF-MLCQCVOFSA-N
• XLogP: -2.35
• TPSA: 382.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.79
LogP ≤ 5	-2.35
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)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 167097617) is (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=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)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is ILQJPTAAMFDEAF-MLCQCVOFSA-N. The full InChI is InChI=1S/C33H48N8O15/c34-11-3-13-35-28(49)22(15-26(45)46)39-29(50)23(16-27(47)48)38-24(42)14-18-5-7-19(8-6-18)17-37-32(55)36-12-2-1-4-20(30(51)52)40-33(56)41-21(31(53)54)9-10-25(43)44/h5-8,20-23H,1-4,9-17,34H2,(H,35,49)(H,38,42)(H,39,50)(H,43,44)(H,45,46)(H,47,48)(H,51,52)(H,53,54)(H2,36,37,55)(H2,40,41,56)/t20-,21-,22-,23-/m0/s1.

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

(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 796.79 g/mol, XLogP of -2.35, 27 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167097617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).