tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

C50H80N6O10 — CID 57198681

IUPACtert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
SMILESCC(C)C[C@H](N)C(O)C(O)[C@H](CC(C)C)N(C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C50H80N6O10/c1-29(2)25-35(51)41(57)42(58)38(26-30(3)4)54(45(61)39(31(5)6)55(47(63)65-49(9,10)11)43(59)36(52)27-33-21-17-15-18-22-33)46(62)40(32(7)8)56(48(64)66-50(12,13)14)44(60)37(53)28-34-23-19-16-20-24-34/h15-24,29-32,35-42,57-58H,25-28,51-53H2,1-14H3/t35-,36-,37-,38-,39-,40-,41?,42?/m0/s1
InChIKeyREJREJDNHHXZES-CABLXUJMSA-N
MW925.22 g/mol
LogP5.57
Rot. Bonds20

About tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (PubChem CID 57198681) has the molecular formula C50H80N6O10 and a molecular weight of 925.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
PubChem CID57198681
Molecular FormulaC50H80N6O10
Molecular Weight925.22 g/mol
Exact Mass924.59
IUPAC Nametert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
SMILESCC(C)C[C@H](N)C(O)C(O)[C@H](CC(C)C)N(C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C50H80N6O10/c1-29(2)25-35(51)41(57)42(58)38(26-30(3)4)54(45(61)39(31(5)6)55(47(63)65-49(9,10)11)43(59)36(52)27-33-21-17-15-18-22-33)46(62)40(32(7)8)56(48(64)66-50(12,13)14)44(60)37(53)28-34-23-19-16-20-24-34/h15-24,29-32,35-42,57-58H,25-28,51-53H2,1-14H3/t35-,36-,37-,38-,39-,40-,41?,42?/m0/s1
InChIKeyREJREJDNHHXZES-CABLXUJMSA-N
XLogP5.57
TPSA249.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.22
LogP ≤ 55.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (CID 57198681) is tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is CC(C)C[C@H](N)C(O)C(O)[C@H](CC(C)C)N(C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
The InChIKey is REJREJDNHHXZES-CABLXUJMSA-N. The full InChI is InChI=1S/C50H80N6O10/c1-29(2)25-35(51)41(57)42(58)38(26-30(3)4)54(45(61)39(31(5)6)55(47(63)65-49(9,10)11)43(59)36(52)27-33-21-17-15-18-22-33)46(62)40(32(7)8)56(48(64)66-50(12,13)14)44(60)37(53)28-34-23-19-16-20-24-34/h15-24,29-32,35-42,57-58H,25-28,51-53H2,1-14H3/t35-,36-,37-,38-,39-,40-,41?,42?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate has a molecular weight of 925.22 g/mol, XLogP of 5.57, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 57198681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).