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

C29H43N5O6 — CID 122189334

IUPACmethyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C29H43N5O6/c1-18(2)21-14-15-24(35)30-16-10-9-13-22(26(36)31-21)32-27(37)23(17-20-11-7-6-8-12-20)33-29(39)34-25(19(3)4)28(38)40-5/h6-8,11-12,14-15,18-19,21-23,25H,9-10,13,16-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H2,33,34,39)/b15-14+/t21-,22+,23+,25+/m1/s1
InChIKeyHJMHHSCOKJPSPN-OMZSPBFWSA-N
MW557.69 g/mol
LogP1.58
Rot. Bonds9

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

methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 122189334) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID122189334
Molecular FormulaC29H43N5O6
Molecular Weight557.69 g/mol
Exact Mass557.32
IUPAC Namemethyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C29H43N5O6/c1-18(2)21-14-15-24(35)30-16-10-9-13-22(26(36)31-21)32-27(37)23(17-20-11-7-6-8-12-20)33-29(39)34-25(19(3)4)28(38)40-5/h6-8,11-12,14-15,18-19,21-23,25H,9-10,13,16-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H2,33,34,39)/b15-14+/t21-,22+,23+,25+/m1/s1
InChIKeyHJMHHSCOKJPSPN-OMZSPBFWSA-N
XLogP1.58
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-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)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate (CID 122189334) is methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is HJMHHSCOKJPSPN-OMZSPBFWSA-N. The full InChI is InChI=1S/C29H43N5O6/c1-18(2)21-14-15-24(35)30-16-10-9-13-22(26(36)31-21)32-27(37)23(17-20-11-7-6-8-12-20)33-29(39)34-25(19(3)4)28(38)40-5/h6-8,11-12,14-15,18-19,21-23,25H,9-10,13,16-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H2,33,34,39)/b15-14+/t21-,22+,23+,25+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 557.69 g/mol, XLogP of 1.58, 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)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 122189334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).