methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C29H42ClN5O6 — CID 122189329

IUPACmethyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(Cl)c2)NC1=O)C(C)C)C(C)C
InChIInChI=1S/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-11-6-7-14-31-23(36)13-12-21(32-26(22)37)16-19-9-8-10-20(30)15-19/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b13-12+/t21-,22+,24+,25+/m1/s1
InChIKeyFJKALIRERNSALE-SFRXAYEZSA-N
MW592.14 g/mol
LogP2.23
Rot. Bonds9

About methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 122189329) has the molecular formula C29H42ClN5O6 and a molecular weight of 592.14 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID122189329
Molecular FormulaC29H42ClN5O6
Molecular Weight592.14 g/mol
Exact Mass591.28
IUPAC Namemethyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(Cl)c2)NC1=O)C(C)C)C(C)C
InChIInChI=1S/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-11-6-7-14-31-23(36)13-12-21(32-26(22)37)16-19-9-8-10-20(30)15-19/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b13-12+/t21-,22+,24+,25+/m1/s1
InChIKeyFJKALIRERNSALE-SFRXAYEZSA-N
XLogP2.23
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.14
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 122189329) is methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(Cl)c2)NC1=O)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is FJKALIRERNSALE-SFRXAYEZSA-N. The full InChI is InChI=1S/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-11-6-7-14-31-23(36)13-12-21(32-26(22)37)16-19-9-8-10-20(30)15-19/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b13-12+/t21-,22+,24+,25+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 592.14 g/mol, XLogP of 2.23, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 122189329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).