(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid

C16H25N5O7 — CID 10620933

IUPAC(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H25N5O7/c1-10-9-21(15(26)20-12(10)22)7-2-3-8-28-16(27)19-11(13(23)24)5-4-6-18-14(17)25/h9,11H,2-8H2,1H3,(H,19,27)(H,23,24)(H3,17,18,25)(H,20,22,26)/t11-/m0/s1
InChIKeyPAERVKSUFFNGJW-NSHDSACASA-N
MW399.40 g/mol
LogP-0.75
Rot. Bonds11

About (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid (PubChem CID 10620933) has the molecular formula C16H25N5O7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
PubChem CID10620933
Molecular FormulaC16H25N5O7
Molecular Weight399.40 g/mol
Exact Mass399.18
IUPAC Name(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H25N5O7/c1-10-9-21(15(26)20-12(10)22)7-2-3-8-28-16(27)19-11(13(23)24)5-4-6-18-14(17)25/h9,11H,2-8H2,1H3,(H,19,27)(H,23,24)(H3,17,18,25)(H,20,22,26)/t11-/m0/s1
InChIKeyPAERVKSUFFNGJW-NSHDSACASA-N
XLogP-0.75
TPSA185.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]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

(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 10716659
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832
6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 101017481
4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
CID 10363471
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
3-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-pentylpropanamide
CID 11277154
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
5-methyl-1-[4-(2-methylprop-2-enoxy)butyl]pyrimidine-2,4-dione
CID 118938736
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
1-(5-chloropentyl)-5-methylpyrimidine-2,4-dione
CID 59337581
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid (CID 10620933) is (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid is Cc1cn(CCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The InChIKey is PAERVKSUFFNGJW-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N5O7/c1-10-9-21(15(26)20-12(10)22)7-2-3-8-28-16(27)19-11(13(23)24)5-4-6-18-14(17)25/h9,11H,2-8H2,1H3,(H,19,27)(H,23,24)(H3,17,18,25)(H,20,22,26)/t11-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid has a molecular weight of 399.40 g/mol, XLogP of -0.75, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10620933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).