tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate

C46H56BN3O7 — CID 165382032

IUPACtert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C46H56BN3O7/c1-27(2)21-40(47-56-39-24-29-23-38(45(29,6)7)46(39,8)57-47)49-41(51)36(22-28-25-50(43(53)55-44(3,4)5)37-20-14-13-15-30(28)37)48-42(52)54-26-35-33-18-11-9-16-31(33)32-17-10-12-19-34(32)35/h9-20,25,27,29,35-36,38-40H,21-24,26H2,1-8H3,(H,48,52)(H,49,51)/t29-,36-,38-,39+,40-,46-/m0/s1
InChIKeyUEPIZPYNBHHLEP-ZVEWCVFNSA-N
MW773.78 g/mol
LogP8.67
Rot. Bonds10

About tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 165382032) has the molecular formula C46H56BN3O7 and a molecular weight of 773.78 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID165382032
Molecular FormulaC46H56BN3O7
Molecular Weight773.78 g/mol
Exact Mass773.42
IUPAC Nametert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C46H56BN3O7/c1-27(2)21-40(47-56-39-24-29-23-38(45(29,6)7)46(39,8)57-47)49-41(51)36(22-28-25-50(43(53)55-44(3,4)5)37-20-14-13-15-30(28)37)48-42(52)54-26-35-33-18-11-9-16-31(33)32-17-10-12-19-34(32)35/h9-20,25,27,29,35-36,38-40H,21-24,26H2,1-8H3,(H,48,52)(H,49,51)/t29-,36-,38-,39+,40-,46-/m0/s1
InChIKeyUEPIZPYNBHHLEP-ZVEWCVFNSA-N
XLogP8.67
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.78
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-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 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
CID 68882684
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate
CID 174358525
9H-fluoren-9-ylmethyl (3R)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxo-6-(tritylamino)hexanoate
CID 167677616
(5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
CID 91825818
9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 165382102
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011256
(5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 155906597
tert-butyl N-[(2S)-3-(methanesulfonamido)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]carbamate
CID 70338063
tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 51341204
9H-fluoren-9-ylmethyl (4R)-4-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-6-oxopentadecanoate
CID 123942983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 165382032) is tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate is CC(C)C[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is UEPIZPYNBHHLEP-ZVEWCVFNSA-N. The full InChI is InChI=1S/C46H56BN3O7/c1-27(2)21-40(47-56-39-24-29-23-38(45(29,6)7)46(39,8)57-47)49-41(51)36(22-28-25-50(43(53)55-44(3,4)5)37-20-14-13-15-30(28)37)48-42(52)54-26-35-33-18-11-9-16-31(33)32-17-10-12-19-34(32)35/h9-20,25,27,29,35-36,38-40H,21-24,26H2,1-8H3,(H,48,52)(H,49,51)/t29-,36-,38-,39+,40-,46-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 773.78 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 165382032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).