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N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C30H36N6O4S2 — CID 98274736

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCn1c(SCC(=O)N[C@@H](C)CC)nc2ccccc2c1=O
InChIInChI=1S/C30H36N6O4S2/c1-5-19(3)31-25(37)17-41-29-33-23-13-9-7-11-21(23)27(39)35(29)15-16-36-28(40)22-12-8-10-14-24(22)34-30(36)42-18-26(38)32-20(4)6-2/h7-14,19-20H,5-6,15-18H2,1-4H3,(H,31,37)(H,32,38)/t19-,20-/m0/s1
InChIKeyNWWSHVDNGBRTBE-PMACEKPBSA-N
MW608.79 g/mol
LogP3.82
Rot. Bonds13

About N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 98274736) has the molecular formula C30H36N6O4S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID98274736
Molecular FormulaC30H36N6O4S2
Molecular Weight608.79 g/mol
Exact Mass608.22
IUPAC NameN-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCn1c(SCC(=O)N[C@@H](C)CC)nc2ccccc2c1=O
InChIInChI=1S/C30H36N6O4S2/c1-5-19(3)31-25(37)17-41-29-33-23-13-9-7-11-21(23)27(39)35(29)15-16-36-28(40)22-12-8-10-14-24(22)34-30(36)42-18-26(38)32-20(4)6-2/h7-14,19-20H,5-6,15-18H2,1-4H3,(H,31,37)(H,32,38)/t19-,20-/m0/s1
InChIKeyNWWSHVDNGBRTBE-PMACEKPBSA-N
XLogP3.82
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.79
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 98274736) is N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCn1c(SCC(=O)N[C@@H](C)CC)nc2ccccc2c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is NWWSHVDNGBRTBE-PMACEKPBSA-N. The full InChI is InChI=1S/C30H36N6O4S2/c1-5-19(3)31-25(37)17-41-29-33-23-13-9-7-11-21(23)27(39)35(29)15-16-36-28(40)22-12-8-10-14-24(22)34-30(36)42-18-26(38)32-20(4)6-2/h7-14,19-20H,5-6,15-18H2,1-4H3,(H,31,37)(H,32,38)/t19-,20-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 608.79 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 98274736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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