(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C40H60N8O16 — CID 167097596

About (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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 167097596) has the molecular formula C40H60N8O16 and a molecular weight of 908.96 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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: 167097596
• Molecular Formula: C40H60N8O16
• Molecular Weight: 908.96 g/mol
• Exact Mass: 908.41
• IUPAC Name: (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)C(=O)[C@H](CCCCN)NC(=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/C40H60N8O16/c1-40(2,3)33(56)24(8-4-6-16-41)45-35(58)28(20-32(54)55)46-34(57)27(19-31(52)53)44-29(49)18-22-10-12-23(13-11-22)21-43-38(63)42-17-7-5-9-25(36(59)60)47-39(64)48-26(37(61)62)14-15-30(50)51/h10-13,24-28H,4-9,14-21,41H2,1-3H3,(H,44,49)(H,45,58)(H,46,57)(H,50,51)(H,52,53)(H,54,55)(H,59,60)(H,61,62)(H2,42,43,63)(H2,47,48,64)/t24-,25-,26-,27-,28-/m0/s1
• InChIKey: ZZPNBEAAQYERGT-XLIKFSOKSA-N
• XLogP: -0.58
• TPSA: 399.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.96
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	13
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-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 167097596) is (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(C)(C)C(=O)[C@H](CCCCN)NC(=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-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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 ZZPNBEAAQYERGT-XLIKFSOKSA-N. The full InChI is InChI=1S/C40H60N8O16/c1-40(2,3)33(56)24(8-4-6-16-41)45-35(58)28(20-32(54)55)46-34(57)27(19-31(52)53)44-29(49)18-22-10-12-23(13-11-22)21-43-38(63)42-17-7-5-9-25(36(59)60)47-39(64)48-26(37(61)62)14-15-30(50)51/h10-13,24-28H,4-9,14-21,41H2,1-3H3,(H,44,49)(H,45,58)(H,46,57)(H,50,51)(H,52,53)(H,54,55)(H,59,60)(H,61,62)(H2,42,43,63)(H2,47,48,64)/t24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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 908.96 g/mol, XLogP of -0.58, 30 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-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 167097596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).