tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate

tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate (PubChem CID 145435488) has the molecular formula C51H83N11O15 and a molecular weight of 1090.29 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate
PubChem CID	145435488
Molecular Formula	C51H83N11O15
Molecular Weight	1090.29 g/mol
Exact Mass	1089.61
IUPAC Name	tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate
SMILES	CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)C[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC1=O
InChI	InChI=1S/C51H83N11O15/c1-27(2)24-36-45(71)56-29(4)40(66)58-35(20-23-54-49(75)77-51(10,11)12)44(70)62-39(31(6)64)47(73)52-21-18-34(42(68)55-30(5)41(67)60-37(46(72)61-36)26-32-16-14-13-15-17-32)59-43(69)33(57-38(65)25-28(3)63)19-22-53-48(74)76-50(7,8)9/h13-17,27-31,33-37,39,63-64H,18-26H2,1-12H3,(H,52,73)(H,53,74)(H,54,75)(H,55,68)(H,56,71)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,61,72)(H,62,70)/t28-,29+,30+,31-,33+,34+,35+,36+,37-,39+/m1/s1
InChIKey	CEGRSCWDXMJSIN-WFJDOXNVSA-N
XLogP	-1.31
TPSA	379.02 Å²
H-Bond Donors	13
H-Bond Acceptors	15
Rotatable Bonds	16
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.29
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Analyze tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate (CID 145435488) is tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)C[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate?

The InChIKey is CEGRSCWDXMJSIN-WFJDOXNVSA-N. The full InChI is InChI=1S/C51H83N11O15/c1-27(2)24-36-45(71)56-29(4)40(66)58-35(20-23-54-49(75)77-51(10,11)12)44(70)62-39(31(6)64)47(73)52-21-18-34(42(68)55-30(5)41(67)60-37(46(72)61-36)26-32-16-14-13-15-17-32)59-43(69)33(57-38(65)25-28(3)63)19-22-53-48(74)76-50(7,8)9/h13-17,27-31,33-37,39,63-64H,18-26H2,1-12H3,(H,52,73)(H,53,74)(H,54,75)(H,55,68)(H,56,71)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,61,72)(H,62,70)/t28-,29+,30+,31-,33+,34+,35+,36+,37-,39+/m1/s1.

What are the key properties of tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate?

Where does this data come from?

All data for tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate is sourced from PubChem (CID 145435488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).