(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid

C32H41N5O9S — CID 164574756

IUPAC(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid
SMILESC#CCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(C)[nH]c(=O)c3c2)s1)C(=O)O
InChIInChI=1S/C32H41N5O9S/c1-4-12-43-14-16-45-18-19-46-17-15-44-13-11-33-28(38)9-7-26(32(41)42)36-31(40)27-8-10-29(47-27)37(3)21-23-5-6-25-24(20-23)30(39)35-22(2)34-25/h1,5-6,8,10,20,26H,7,9,11-19,21H2,2-3H3,(H,33,38)(H,36,40)(H,41,42)(H,34,35,39)/t26-/m0/s1
InChIKeyHLSMTIAUJVZFOF-SANMLTNESA-N
MW671.77 g/mol
LogP1.71
Rot. Bonds22

About (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid

(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 164574756) has the molecular formula C32H41N5O9S and a molecular weight of 671.77 g/mol. Its IUPAC name is (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid
PubChem CID164574756
Molecular FormulaC32H41N5O9S
Molecular Weight671.77 g/mol
Exact Mass671.26
IUPAC Name(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid
SMILESC#CCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(C)[nH]c(=O)c3c2)s1)C(=O)O
InChIInChI=1S/C32H41N5O9S/c1-4-12-43-14-16-45-18-19-46-17-15-44-13-11-33-28(38)9-7-26(32(41)42)36-31(40)27-8-10-29(47-27)37(3)21-23-5-6-25-24(20-23)30(39)35-22(2)34-25/h1,5-6,8,10,20,26H,7,9,11-19,21H2,2-3H3,(H,33,38)(H,36,40)(H,41,42)(H,34,35,39)/t26-/m0/s1
InChIKeyHLSMTIAUJVZFOF-SANMLTNESA-N
XLogP1.71
TPSA181.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid (CID 164574756) is (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid is C#CCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(C)[nH]c(=O)c3c2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid?
The InChIKey is HLSMTIAUJVZFOF-SANMLTNESA-N. The full InChI is InChI=1S/C32H41N5O9S/c1-4-12-43-14-16-45-18-19-46-17-15-44-13-11-33-28(38)9-7-26(32(41)42)36-31(40)27-8-10-29(47-27)37(3)21-23-5-6-25-24(20-23)30(39)35-22(2)34-25/h1,5-6,8,10,20,26H,7,9,11-19,21H2,2-3H3,(H,33,38)(H,36,40)(H,41,42)(H,34,35,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid?
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 671.77 g/mol, XLogP of 1.71, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 164574756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).