(2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C19H25BrN4O8 — CID 24953443

IUPAC(2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25BrN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
InChIKeyKRBIFVSYVYPEFJ-KBPBESRZSA-N
MW517.33 g/mol
LogP1.81
Rot. Bonds13

About (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 24953443) has the molecular formula C19H25BrN4O8 and a molecular weight of 517.33 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID24953443
Molecular FormulaC19H25BrN4O8
Molecular Weight517.33 g/mol
Exact Mass516.09
IUPAC Name(2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25BrN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
InChIKeyKRBIFVSYVYPEFJ-KBPBESRZSA-N
XLogP1.81
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.33
LogP ≤ 51.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mip-1095
CID 24957011
(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 135121378
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
Mip-1095 i-123
CID 25168442
(2S)-2-[[(1S)-1-carboxy-5-(3-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145982923
(S)-2-(3-((S)-1-Carboxy-5-(3-phenylureido)pentyl)ureido)pentanedioic Acid
CID 24953442
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-fluorophenyl)ureido)pentyl)ureido)pentanedioic Acid
CID 25194656
(2S)-2-amino-3-[[(2S)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]carbamoylamino]propanoic acid
CID 44222101
(2S)-2-[[4-[bis(2-bromoethyl)amino]-3-fluorophenyl]carbamoylamino]pentanedioic acid
CID 9914394
{[(2S)-2-+{[(4-bromo-2-fluorophenyl)carbamoyl]amino} pentanoyl]amino}acetic acid
CID 71526102
(2S)-2-{[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} pentanoic acid
CID 71519685
Mip-1095 i-131
CID 124220556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 24953443) is (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is KRBIFVSYVYPEFJ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25BrN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 517.33 g/mol, XLogP of 1.81, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[(4-bromophenyl)carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24953443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).