tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate

C31H55N5O7S2 — CID 11846645

IUPACtert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
InChIInChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11-/t20-,21+,22+,23+,24+,25+/m1/s1
InChIKeyYFVXRNZNJJXEKV-XXMMLETASA-N
MW673.94 g/mol
LogP2.35
Rot. Bonds11

About tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate

tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate (PubChem CID 11846645) has the molecular formula C31H55N5O7S2 and a molecular weight of 673.94 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
PubChem CID11846645
Molecular FormulaC31H55N5O7S2
Molecular Weight673.94 g/mol
Exact Mass673.35
IUPAC Nametert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
InChIInChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11-/t20-,21+,22+,23+,24+,25+/m1/s1
InChIKeyYFVXRNZNJJXEKV-XXMMLETASA-N
XLogP2.35
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.94
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate (CID 11846645) is tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate is CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C.
What is the InChIKey of tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate?
The InChIKey is YFVXRNZNJJXEKV-XXMMLETASA-N. The full InChI is InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11-/t20-,21+,22+,23+,24+,25+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate?
tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate has a molecular weight of 673.94 g/mol, XLogP of 2.35, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate is sourced from PubChem (CID 11846645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).