tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate

C51H78N12O14 — CID 172505925

IUPACtert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)OCc2ccccc2)CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)CNC1=O
InChIInChI=1S/C51H78N12O14/c1-30(2)41-45(70)52-23-33(56-49(74)76-29-32-17-11-10-12-18-32)47(72)62-21-15-13-19-35(62)43(68)54-25-39(66)61(9)28-38(65)59-42(31(3)4)46(71)53-24-34(57-50(75)77-51(5,6)7)48(73)63-22-16-14-20-36(63)44(69)55-26-40(67)60(8)27-37(64)58-41/h10-12,17-18,30-31,33-36,41-42H,13-16,19-29H2,1-9H3,(H,52,70)(H,53,71)(H,54,68)(H,55,69)(H,56,74)(H,57,75)(H,58,64)(H,59,65)/t33-,34-,35+,36+,41+,42+/m1/s1
InChIKeyIQROOZINENIHQR-ZYJRZBSNSA-N
MW1083.25 g/mol
LogP-1.39
Rot. Bonds6

About tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate

tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate (PubChem CID 172505925) has the molecular formula C51H78N12O14 and a molecular weight of 1083.25 g/mol. Its IUPAC name is tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate
PubChem CID172505925
Molecular FormulaC51H78N12O14
Molecular Weight1083.25 g/mol
Exact Mass1082.58
IUPAC Nametert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)OCc2ccccc2)CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)CNC1=O
InChIInChI=1S/C51H78N12O14/c1-30(2)41-45(70)52-23-33(56-49(74)76-29-32-17-11-10-12-18-32)47(72)62-21-15-13-19-35(62)43(68)54-25-39(66)61(9)28-38(65)59-42(31(3)4)46(71)53-24-34(57-50(75)77-51(5,6)7)48(73)63-22-16-14-20-36(63)44(69)55-26-40(67)60(8)27-37(64)58-41/h10-12,17-18,30-31,33-36,41-42H,13-16,19-29H2,1-9H3,(H,52,70)(H,53,71)(H,54,68)(H,55,69)(H,56,74)(H,57,75)(H,58,64)(H,59,65)/t33-,34-,35+,36+,41+,42+/m1/s1
InChIKeyIQROOZINENIHQR-ZYJRZBSNSA-N
XLogP-1.39
TPSA332.50 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.25
LogP ≤ 5-1.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate 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

MG-132
CID 462382
Calpeptin
CID 73364
AK 295
CID 183798
MG-115
CID 9868928
MG-262
CID 490002
2-Benzyloxycarbonylamino-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44322318
Benzyloxycarbonyl-leucyl-leucyl-norleucinal
CID 11754711
benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl}carbamoyl)-3-methylbutyl]carbamate
CID 10348741
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345
benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl}carbamoyl)-3-methylbutyl]carbamate
CID 10507714
benzyl N-[(1S)-1-[(1-acetyl-3-oxopiperidin-4-yl)carbamoyl]-3-methylbutyl]carbamate
CID 10668881
benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-3-oxopiperidin-4-yl}carbamoyl)-3-methylbutyl]carbamate
CID 10698950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate (CID 172505925) is tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate is CC(C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)OCc2ccccc2)CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)CNC1=O.
What is the InChIKey of tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate?
The InChIKey is IQROOZINENIHQR-ZYJRZBSNSA-N. The full InChI is InChI=1S/C51H78N12O14/c1-30(2)41-45(70)52-23-33(56-49(74)76-29-32-17-11-10-12-18-32)47(72)62-21-15-13-19-35(62)43(68)54-25-39(66)61(9)28-38(65)59-42(31(3)4)46(71)53-24-34(57-50(75)77-51(5,6)7)48(73)63-22-16-14-20-36(63)44(69)55-26-40(67)60(8)27-37(64)58-41/h10-12,17-18,30-31,33-36,41-42H,13-16,19-29H2,1-9H3,(H,52,70)(H,53,71)(H,54,68)(H,55,69)(H,56,74)(H,57,75)(H,58,64)(H,59,65)/t33-,34-,35+,36+,41+,42+/m1/s1.
What are the key properties of tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate?
tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate has a molecular weight of 1083.25 g/mol, XLogP of -1.39, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate is sourced from PubChem (CID 172505925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).