(2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide

C28H42N4O4S — CID 130425773

IUPAC(2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide
SMILESCC(C)Cc1ccc([C@H](C)C(=O)N[C@H](C(=O)N[C@H]2CSCCNC(=O)/C=C/[C@H](C)NC2=O)C(C)C)cc1
InChIInChI=1S/C28H42N4O4S/c1-17(2)15-21-8-10-22(11-9-21)20(6)26(34)32-25(18(3)4)28(36)31-23-16-37-14-13-29-24(33)12-7-19(5)30-27(23)35/h7-12,17-20,23,25H,13-16H2,1-6H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)/b12-7+/t19-,20-,23-,25-/m0/s1
InChIKeyBLYYHPPVFSJOCV-LVRLOJBGSA-N
MW530.74 g/mol
LogP2.54
Rot. Bonds8

About (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide

(2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide (PubChem CID 130425773) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide
PubChem CID130425773
Molecular FormulaC28H42N4O4S
Molecular Weight530.74 g/mol
Exact Mass530.29
IUPAC Name(2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide
SMILESCC(C)Cc1ccc([C@H](C)C(=O)N[C@H](C(=O)N[C@H]2CSCCNC(=O)/C=C/[C@H](C)NC2=O)C(C)C)cc1
InChIInChI=1S/C28H42N4O4S/c1-17(2)15-21-8-10-22(11-9-21)20(6)26(34)32-25(18(3)4)28(36)31-23-16-37-14-13-29-24(33)12-7-19(5)30-27(23)35/h7-12,17-20,23,25H,13-16H2,1-6H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)/b12-7+/t19-,20-,23-,25-/m0/s1
InChIKeyBLYYHPPVFSJOCV-LVRLOJBGSA-N
XLogP2.54
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide (CID 130425773) is (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide is CC(C)Cc1ccc([C@H](C)C(=O)N[C@H](C(=O)N[C@H]2CSCCNC(=O)/C=C/[C@H](C)NC2=O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide?
The InChIKey is BLYYHPPVFSJOCV-LVRLOJBGSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-17(2)15-21-8-10-22(11-9-21)20(6)26(34)32-25(18(3)4)28(36)31-23-16-37-14-13-29-24(33)12-7-19(5)30-27(23)35/h7-12,17-20,23,25H,13-16H2,1-6H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)/b12-7+/t19-,20-,23-,25-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide?
(2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide has a molecular weight of 530.74 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide is sourced from PubChem (CID 130425773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).