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

C30H41N7O15 — CID 144629408

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

(2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 144629408) has the molecular formula C30H41N7O15 and a molecular weight of 739.69 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 144629408
• Molecular Formula: C30H41N7O15
• Molecular Weight: 739.69 g/mol
• Exact Mass: 739.27
• IUPAC Name: (2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(NC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C30H41N7O15/c1-15(25(45)32-14-24(43)44)33-26(46)20(13-23(41)42)35-21(38)12-16-5-7-17(8-6-16)34-29(51)31-11-3-2-4-18(27(47)48)36-30(52)37-19(28(49)50)9-10-22(39)40/h5-8,15,18-20H,2-4,9-14H2,1H3,(H,32,45)(H,33,46)(H,35,38)(H,39,40)(H,41,42)(H,43,44)(H,47,48)(H,49,50)(H2,31,34,51)(H2,36,37,52)/t15-,18?,19-,20-/m0/s1
• InChIKey: NSGKFQQTOBWWAM-RZTOKTMZSA-N
• XLogP: -1.74
• TPSA: 356.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.69
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 144629408) is (2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-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-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

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

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

The InChIKey is NSGKFQQTOBWWAM-RZTOKTMZSA-N. The full InChI is InChI=1S/C30H41N7O15/c1-15(25(45)32-14-24(43)44)33-26(46)20(13-23(41)42)35-21(38)12-16-5-7-17(8-6-16)34-29(51)31-11-3-2-4-18(27(47)48)36-30(52)37-19(28(49)50)9-10-22(39)40/h5-8,15,18-20H,2-4,9-14H2,1H3,(H,32,45)(H,33,46)(H,35,38)(H,39,40)(H,41,42)(H,43,44)(H,47,48)(H,49,50)(H2,31,34,51)(H2,36,37,52)/t15-,18?,19-,20-/m0/s1.

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

(2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 739.69 g/mol, XLogP of -1.74, 23 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 144629408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).