tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate

C51H73N5O13Si — CID 11366634

IUPACtert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C)cc1-c1cccc2c1NC(=O)[C@]2(O)[C@@H](O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C51H73N5O13Si/c1-29(2)70(30(3)4,31(5)6)67-28-39(55-48(63)69-50(10,11)12)43(58)51(64)36-21-17-20-34(42(36)56-46(51)61)35-24-33(22-23-40(35)65-13)25-37(54-47(62)66-27-32-18-15-14-16-19-32)44(59)53-38(26-41(52)57)45(60)68-49(7,8)9/h14-24,29-31,37-39,43,58,64H,25-28H2,1-13H3,(H2,52,57)(H,53,59)(H,54,62)(H,55,63)(H,56,61)/t37-,38-,39+,43-,51+/m0/s1
InChIKeyYUZRISDMROMJTH-MBADOXHXSA-N
MW992.25 g/mol
LogP6.49
Rot. Bonds21

About tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate

tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate (PubChem CID 11366634) has the molecular formula C51H73N5O13Si and a molecular weight of 992.25 g/mol. Its IUPAC name is tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate
PubChem CID11366634
Molecular FormulaC51H73N5O13Si
Molecular Weight992.25 g/mol
Exact Mass991.50
IUPAC Nametert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C)cc1-c1cccc2c1NC(=O)[C@]2(O)[C@@H](O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C51H73N5O13Si/c1-29(2)70(30(3)4,31(5)6)67-28-39(55-48(63)69-50(10,11)12)43(58)51(64)36-21-17-20-34(42(36)56-46(51)61)35-24-33(22-23-40(35)65-13)25-37(54-47(62)66-27-32-18-15-14-16-19-32)44(59)53-38(26-41(52)57)45(60)68-49(7,8)9/h14-24,29-31,37-39,43,58,64H,25-28H2,1-13H3,(H2,52,57)(H,53,59)(H,54,62)(H,55,63)(H,56,61)/t37-,38-,39+,43-,51+/m0/s1
InChIKeyYUZRISDMROMJTH-MBADOXHXSA-N
XLogP6.49
TPSA263.17 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500992.25
LogP ≤ 56.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (4R)-4-[(R)-[(3S)-7-[5-[(2S)-3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-2-phenylmethoxyphenyl]-3-hydroxy-2-oxo-1H-indol-3-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11274599
tert-butyl (2S)-2-[[(2R)-4-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 124870580
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 3011023
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11378191
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate (CID 11366634) is tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate is COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C)cc1-c1cccc2c1NC(=O)[C@]2(O)[C@@H](O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate?
The InChIKey is YUZRISDMROMJTH-MBADOXHXSA-N. The full InChI is InChI=1S/C51H73N5O13Si/c1-29(2)70(30(3)4,31(5)6)67-28-39(55-48(63)69-50(10,11)12)43(58)51(64)36-21-17-20-34(42(36)56-46(51)61)35-24-33(22-23-40(35)65-13)25-37(54-47(62)66-27-32-18-15-14-16-19-32)44(59)53-38(26-41(52)57)45(60)68-49(7,8)9/h14-24,29-31,37-39,43,58,64H,25-28H2,1-13H3,(H2,52,57)(H,53,59)(H,54,62)(H,55,63)(H,56,61)/t37-,38-,39+,43-,51+/m0/s1.
What are the key properties of tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate?
tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate has a molecular weight of 992.25 g/mol, XLogP of 6.49, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-amino-2-[[(2S)-3-[3-[(3R)-3-hydroxy-3-[(1S,2R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-1H-indol-7-yl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 11366634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).