(4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C32H46N6O7 — CID 45485853

IUPAC(4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H46N6O7/c1-4-7-11-21-45-32(43)38-18-16-37(17-19-38)31(42)25(14-15-28(39)40)34-30(41)26-23-27(44-22-20-36(5-2)6-3)35-29(33-26)24-12-9-8-10-13-24/h8-10,12-13,23,25H,4-7,11,14-22H2,1-3H3,(H,34,41)(H,39,40)/t25-/m0/s1
InChIKeyUTBGSERQHXULAJ-VWLOTQADSA-N
MW626.76 g/mol
LogP3.30
Rot. Bonds17

About (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485853) has the molecular formula C32H46N6O7 and a molecular weight of 626.76 g/mol. Its IUPAC name is (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45485853
Molecular FormulaC32H46N6O7
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name(4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H46N6O7/c1-4-7-11-21-45-32(43)38-18-16-37(17-19-38)31(42)25(14-15-28(39)40)34-30(41)26-23-27(44-22-20-36(5-2)6-3)35-29(33-26)24-12-9-8-10-13-24/h8-10,12-13,23,25H,4-7,11,14-22H2,1-3H3,(H,34,41)(H,39,40)/t25-/m0/s1
InChIKeyUTBGSERQHXULAJ-VWLOTQADSA-N
XLogP3.30
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485853) is (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is UTBGSERQHXULAJ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H46N6O7/c1-4-7-11-21-45-32(43)38-18-16-37(17-19-38)31(42)25(14-15-28(39)40)34-30(41)26-23-27(44-22-20-36(5-2)6-3)35-29(33-26)24-12-9-8-10-13-24/h8-10,12-13,23,25H,4-7,11,14-22H2,1-3H3,(H,34,41)(H,39,40)/t25-/m0/s1.
What are the key properties of (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 626.76 g/mol, XLogP of 3.30, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).