(2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide

C60H90N4O10S2 — CID 45485371

IUPAC(2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide
SMILESCCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)[C@@H](O)[C@H](O)[C@@H](CCCCC)NC(=O)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C60H90N4O10S2/c1-13-15-17-33-49(61-57(69)51(39(3)4)63-55(67)45(37-75(71,72)59(7,8)9)35-43-29-23-27-41-25-19-21-31-47(41)43)53(65)54(66)50(34-18-16-14-2)62-58(70)52(40(5)6)64-56(68)46(38-76(73,74)60(10,11)12)36-44-30-24-28-42-26-20-22-32-48(42)44/h19-32,39-40,45-46,49-54,65-66H,13-18,33-38H2,1-12H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t45-,46-,49-,50+,51-,52+,53-,54-/m1/s1
InChIKeyGEOUYMKMXWZOHL-LZHZYYANSA-N
MW1091.53 g/mol
LogP8.57
Rot. Bonds29

About (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide

(2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide (PubChem CID 45485371) has the molecular formula C60H90N4O10S2 and a molecular weight of 1091.53 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide
PubChem CID45485371
Molecular FormulaC60H90N4O10S2
Molecular Weight1091.53 g/mol
Exact Mass1090.61
IUPAC Name(2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide
SMILESCCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)[C@@H](O)[C@H](O)[C@@H](CCCCC)NC(=O)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C60H90N4O10S2/c1-13-15-17-33-49(61-57(69)51(39(3)4)63-55(67)45(37-75(71,72)59(7,8)9)35-43-29-23-27-41-25-19-21-31-47(41)43)53(65)54(66)50(34-18-16-14-2)62-58(70)52(40(5)6)64-56(68)46(38-76(73,74)60(10,11)12)36-44-30-24-28-42-26-20-22-32-48(42)44/h19-32,39-40,45-46,49-54,65-66H,13-18,33-38H2,1-12H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t45-,46-,49-,50+,51-,52+,53-,54-/m1/s1
InChIKeyGEOUYMKMXWZOHL-LZHZYYANSA-N
XLogP8.57
TPSA225.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.53
LogP ≤ 58.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide?
The IUPAC name of (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide (CID 45485371) is (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide is CCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)[C@@H](O)[C@H](O)[C@@H](CCCCC)NC(=O)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C.
What is the InChIKey of (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide?
The InChIKey is GEOUYMKMXWZOHL-LZHZYYANSA-N. The full InChI is InChI=1S/C60H90N4O10S2/c1-13-15-17-33-49(61-57(69)51(39(3)4)63-55(67)45(37-75(71,72)59(7,8)9)35-43-29-23-27-41-25-19-21-31-47(41)43)53(65)54(66)50(34-18-16-14-2)62-58(70)52(40(5)6)64-56(68)46(38-76(73,74)60(10,11)12)36-44-30-24-28-42-26-20-22-32-48(42)44/h19-32,39-40,45-46,49-54,65-66H,13-18,33-38H2,1-12H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t45-,46-,49-,50+,51-,52+,53-,54-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide?
(2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide has a molecular weight of 1091.53 g/mol, XLogP of 8.57, 29 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide is sourced from PubChem (CID 45485371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).