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

C16H26N6O6 — CID 10644551

IUPAC(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)OCCCCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C16H26N6O6/c17-12-6-9-22(15(26)21-12)8-2-1-3-10-28-16(27)20-11(13(23)24)5-4-7-19-14(18)25/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,23,24)(H2,17,21,26)(H3,18,19,25)/t11-/m0/s1
InChIKeyNQJNQJGKOILEMR-NSHDSACASA-N
MW398.42 g/mol
LogP-0.38
Rot. Bonds12

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

(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid (PubChem CID 10644551) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
PubChem CID10644551
Molecular FormulaC16H26N6O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Name(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)OCCCCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C16H26N6O6/c17-12-6-9-22(15(26)21-12)8-2-1-3-10-28-16(27)20-11(13(23)24)5-4-7-19-14(18)25/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,23,24)(H2,17,21,26)(H3,18,19,25)/t11-/m0/s1
InChIKeyNQJNQJGKOILEMR-NSHDSACASA-N
XLogP-0.38
TPSA191.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102214320
(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-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10339971
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid (CID 10644551) is (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid is NC(=O)NCCC[C@H](NC(=O)OCCCCCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
The InChIKey is NQJNQJGKOILEMR-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N6O6/c17-12-6-9-22(15(26)21-12)8-2-1-3-10-28-16(27)20-11(13(23)24)5-4-7-19-14(18)25/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,23,24)(H2,17,21,26)(H3,18,19,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid?
(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 398.42 g/mol, XLogP of -0.38, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 10644551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).