(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid

C27H38N4O13 — CID 59906114

IUPAC(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
SMILESO=C(O)CN(CO)[C@@H](CCCCNC(=O)c1cccc(C(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)c1)C(=O)O
InChIInChI=1S/C27H38N4O13/c32-16-31(15-23(37)38)20(27(43)44)9-2-4-11-29-25(40)18-7-5-6-17(12-18)24(39)28-10-3-1-8-19(26(41)42)30(13-21(33)34)14-22(35)36/h5-7,12,19-20,32H,1-4,8-11,13-16H2,(H,28,39)(H,29,40)(H,33,34)(H,35,36)(H,37,38)(H,41,42)(H,43,44)/t19-,20-/m0/s1
InChIKeyYIRADSQAZUYCHP-PMACEKPBSA-N
MW626.62 g/mol
LogP-0.80
Rot. Bonds23

About (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid

(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid (PubChem CID 59906114) has the molecular formula C27H38N4O13 and a molecular weight of 626.62 g/mol. Its IUPAC name is (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
PubChem CID59906114
Molecular FormulaC27H38N4O13
Molecular Weight626.62 g/mol
Exact Mass626.24
IUPAC Name(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
SMILESO=C(O)CN(CO)[C@@H](CCCCNC(=O)c1cccc(C(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)c1)C(=O)O
InChIInChI=1S/C27H38N4O13/c32-16-31(15-23(37)38)20(27(43)44)9-2-4-11-29-25(40)18-7-5-6-17(12-18)24(39)28-10-3-1-8-19(26(41)42)30(13-21(33)34)14-22(35)36/h5-7,12,19-20,32H,1-4,8-11,13-16H2,(H,28,39)(H,29,40)(H,33,34)(H,35,36)(H,37,38)(H,41,42)(H,43,44)/t19-,20-/m0/s1
InChIKeyYIRADSQAZUYCHP-PMACEKPBSA-N
XLogP-0.80
TPSA271.41 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 5-0.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid (CID 59906114) is (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid is O=C(O)CN(CO)[C@@H](CCCCNC(=O)c1cccc(C(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid?
The InChIKey is YIRADSQAZUYCHP-PMACEKPBSA-N. The full InChI is InChI=1S/C27H38N4O13/c32-16-31(15-23(37)38)20(27(43)44)9-2-4-11-29-25(40)18-7-5-6-17(12-18)24(39)28-10-3-1-8-19(26(41)42)30(13-21(33)34)14-22(35)36/h5-7,12,19-20,32H,1-4,8-11,13-16H2,(H,28,39)(H,29,40)(H,33,34)(H,35,36)(H,37,38)(H,41,42)(H,43,44)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid?
(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid has a molecular weight of 626.62 g/mol, XLogP of -0.80, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 59906114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).