tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate

C37H50N4O8 — CID 58750929

IUPACtert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C37H50N4O8/c1-7-24(2)33(35(44)46-6)40-34(43)30(39-31(42)16-17-32-41(18-11-19-47-32)36(45)49-37(3,4)5)20-26-22-38-29-15-14-27(21-28(26)29)48-23-25-12-9-8-10-13-25/h8-10,12-15,21-22,24,30,32-33,38H,7,11,16-20,23H2,1-6H3,(H,39,42)(H,40,43)/t24-,30?,32?,33-/m0/s1
InChIKeyMQLHMQPZYPGRHV-BZCWHHIXSA-N
MW678.83 g/mol
LogP5.24
Rot. Bonds14

About tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate

tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate (PubChem CID 58750929) has the molecular formula C37H50N4O8 and a molecular weight of 678.83 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate
PubChem CID58750929
Molecular FormulaC37H50N4O8
Molecular Weight678.83 g/mol
Exact Mass678.36
IUPAC Nametert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C37H50N4O8/c1-7-24(2)33(35(44)46-6)40-34(43)30(39-31(42)16-17-32-41(18-11-19-47-32)36(45)49-37(3,4)5)20-26-22-38-29-15-14-27(21-28(26)29)48-23-25-12-9-8-10-13-25/h8-10,12-15,21-22,24,30,32-33,38H,7,11,16-20,23H2,1-6H3,(H,39,42)(H,40,43)/t24-,30?,32?,33-/m0/s1
InChIKeyMQLHMQPZYPGRHV-BZCWHHIXSA-N
XLogP5.24
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate
CID 58750946
tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11615097
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
tert-butyl (3S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53304216
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3608512
benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate
CID 7072534
methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 54340573
tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44578774
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18298390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?
The IUPAC name of tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate (CID 58750929) is tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate is CC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?
The InChIKey is MQLHMQPZYPGRHV-BZCWHHIXSA-N. The full InChI is InChI=1S/C37H50N4O8/c1-7-24(2)33(35(44)46-6)40-34(43)30(39-31(42)16-17-32-41(18-11-19-47-32)36(45)49-37(3,4)5)20-26-22-38-29-15-14-27(21-28(26)29)48-23-25-12-9-8-10-13-25/h8-10,12-15,21-22,24,30,32-33,38H,7,11,16-20,23H2,1-6H3,(H,39,42)(H,40,43)/t24-,30?,32?,33-/m0/s1.
What are the key properties of tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?
tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate has a molecular weight of 678.83 g/mol, XLogP of 5.24, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 58750929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).