(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid

C17H28N6O6 — CID 10669357

IUPAC(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)OCCCCCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C17H28N6O6/c18-13-7-10-23(16(27)22-13)9-3-1-2-4-11-29-17(28)21-12(14(24)25)6-5-8-20-15(19)26/h7,10,12H,1-6,8-9,11H2,(H,21,28)(H,24,25)(H2,18,22,27)(H3,19,20,26)/t12-/m0/s1
InChIKeyXKSOUZOEXCUBEF-LBPRGKRZSA-N
MW412.45 g/mol
LogP0.01
Rot. Bonds13

About (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid (PubChem CID 10669357) has the molecular formula C17H28N6O6 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
PubChem CID10669357
Molecular FormulaC17H28N6O6
Molecular Weight412.45 g/mol
Exact Mass412.21
IUPAC Name(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)OCCCCCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C17H28N6O6/c18-13-7-10-23(16(27)22-13)9-3-1-2-4-11-29-17(28)21-12(14(24)25)6-5-8-20-15(19)26/h7,10,12H,1-6,8-9,11H2,(H,21,28)(H,24,25)(H2,18,22,27)(H3,19,20,26)/t12-/m0/s1
InChIKeyXKSOUZOEXCUBEF-LBPRGKRZSA-N
XLogP0.01
TPSA191.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(4-Amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 391682
5-Guanidino-2-[4-(4-imino-2-oxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391680
5-Guanidino-2-[5-(4-imino-2-oxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391681
(2S)-5-guanidino-2-[6-(4-imino-2-oxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 6477569
(2S)-2-amino-5-(4-amino-2-oxopyrimidin-1-yl)pentanoic acid
CID 171043900
(2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 10069436
(2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 10409418
(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
CID 10525015
(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10597057
(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10644496
(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
CID 10644551
(2S)-2-[4-(4-amino-2-oxopyrimidin-1-yl)butoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10667658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid (CID 10669357) is (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid is NC(=O)NCCC[C@H](NC(=O)OCCCCCCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
The InChIKey is XKSOUZOEXCUBEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H28N6O6/c18-13-7-10-23(16(27)22-13)9-3-1-2-4-11-29-17(28)21-12(14(24)25)6-5-8-20-15(19)26/h7,10,12H,1-6,8-9,11H2,(H,21,28)(H,24,25)(H2,18,22,27)(H3,19,20,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 412.45 g/mol, XLogP of 0.01, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 10669357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).