methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate

C32H45N5O6 — CID 147486336

IUPACmethyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)C[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(C)C
InChIInChI=1S/C32H45N5O6/c1-19(2)28(36-32(42)37-29(20(3)4)31(41)43-5)26(38)17-21-10-8-9-15-33-27(39)14-13-23(35-30(21)40)16-22-18-34-25-12-7-6-11-24(22)25/h6-7,11-14,18-21,23,28-29,34H,8-10,15-17H2,1-5H3,(H,33,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,23-,28+,29+/m1/s1
InChIKeyFEQNTXGFXGGJAB-VORXAJJNSA-N
MW595.74 g/mol
LogP3.15
Rot. Bonds10

About methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 147486336) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate
PubChem CID147486336
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Namemethyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)C[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(C)C
InChIInChI=1S/C32H45N5O6/c1-19(2)28(36-32(42)37-29(20(3)4)31(41)43-5)26(38)17-21-10-8-9-15-33-27(39)14-13-23(35-30(21)40)16-22-18-34-25-12-7-6-11-24(22)25/h6-7,11-14,18-21,23,28-29,34H,8-10,15-17H2,1-5H3,(H,33,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,23-,28+,29+/m1/s1
InChIKeyFEQNTXGFXGGJAB-VORXAJJNSA-N
XLogP3.15
TPSA158.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[(2S)-1-[[(3E,5S,8S)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 137379117
methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 157378788
[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7031913
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7259091
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 162889312
(2S)-2-amino-N-(2-cyclopentyloxyethyl)-3-(1H-indol-3-yl)propanamide
CID 119956783

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate (CID 147486336) is methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N[C@H](C(=O)C[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is FEQNTXGFXGGJAB-VORXAJJNSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-19(2)28(36-32(42)37-29(20(3)4)31(41)43-5)26(38)17-21-10-8-9-15-33-27(39)14-13-23(35-30(21)40)16-22-18-34-25-12-7-6-11-24(22)25/h6-7,11-14,18-21,23,28-29,34H,8-10,15-17H2,1-5H3,(H,33,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,23-,28+,29+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 595.74 g/mol, XLogP of 3.15, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 147486336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).