tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C29H33N3O8 — CID 135013320

IUPACtert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C29H33N3O8/c1-29(2,3)40-23(33)15-14-22(31-28(37)39-17-18-10-6-5-7-11-18)26(35)32-24(27(36)38-4)25(34)20-16-30-21-13-9-8-12-19(20)21/h5-13,16,22,24,30H,14-15,17H2,1-4H3,(H,31,37)(H,32,35)/t22-,24+/m1/s1
InChIKeyAYBBDFYQWZSJIB-VWNXMTODSA-N
MW551.60 g/mol
LogP3.43
Rot. Bonds11

About tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 135013320) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID135013320
Molecular FormulaC29H33N3O8
Molecular Weight551.60 g/mol
Exact Mass551.23
IUPAC Nametert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C29H33N3O8/c1-29(2,3)40-23(33)15-14-22(31-28(37)39-17-18-10-6-5-7-11-18)26(35)32-24(27(36)38-4)25(34)20-16-30-21-13-9-8-12-19(20)21/h5-13,16,22,24,30H,14-15,17H2,1-4H3,(H,31,37)(H,32,35)/t22-,24+/m1/s1
InChIKeyAYBBDFYQWZSJIB-VWNXMTODSA-N
XLogP3.43
TPSA152.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate
CID 5086534
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 135013320) is tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is AYBBDFYQWZSJIB-VWNXMTODSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-29(2,3)40-23(33)15-14-22(31-28(37)39-17-18-10-6-5-7-11-18)26(35)32-24(27(36)38-4)25(34)20-16-30-21-13-9-8-12-19(20)21/h5-13,16,22,24,30H,14-15,17H2,1-4H3,(H,31,37)(H,32,35)/t22-,24+/m1/s1.
What are the key properties of tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 551.60 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 135013320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).