(2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide

C68H86N4O10S2 — CID 5481268

IUPAC(2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide
SMILESCC(C)(C)S(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C1CCCC1)C1CCCC1
InChIInChI=1S/C68H86N4O10S2/c1-67(2,3)83(79,80)43-53(41-51-35-21-33-47-27-17-19-37-55(47)51)63(75)71-59(49-29-13-14-30-49)65(77)69-57(39-45-23-9-7-10-24-45)61(73)62(74)58(40-46-25-11-8-12-26-46)70-66(78)60(50-31-15-16-32-50)72-64(76)54(44-84(81,82)68(4,5)6)42-52-36-22-34-48-28-18-20-38-56(48)52/h7-12,17-28,33-38,49-50,53-54,57-62,73-74H,13-16,29-32,39-44H2,1-6H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t53-,54?,57+,58+,59+,60+,61-,62-/m1/s1
InChIKeyBOOMNSQLGHOWKR-PXNQIQFTSA-N
MW1183.59 g/mol
LogP8.96
Rot. Bonds25

About (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide

(2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide (PubChem CID 5481268) has the molecular formula C68H86N4O10S2 and a molecular weight of 1183.59 g/mol. Its IUPAC name is (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide
PubChem CID5481268
Molecular FormulaC68H86N4O10S2
Molecular Weight1183.59 g/mol
Exact Mass1182.58
IUPAC Name(2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide
SMILESCC(C)(C)S(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C1CCCC1)C1CCCC1
InChIInChI=1S/C68H86N4O10S2/c1-67(2,3)83(79,80)43-53(41-51-35-21-33-47-27-17-19-37-55(47)51)63(75)71-59(49-29-13-14-30-49)65(77)69-57(39-45-23-9-7-10-24-45)61(73)62(74)58(40-46-25-11-8-12-26-46)70-66(78)60(50-31-15-16-32-50)72-64(76)54(44-84(81,82)68(4,5)6)42-52-36-22-34-48-28-18-20-38-56(48)52/h7-12,17-28,33-38,49-50,53-54,57-62,73-74H,13-16,29-32,39-44H2,1-6H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t53-,54?,57+,58+,59+,60+,61-,62-/m1/s1
InChIKeyBOOMNSQLGHOWKR-PXNQIQFTSA-N
XLogP8.96
TPSA225.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.59
LogP ≤ 58.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide (CID 5481268) is (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide is CC(C)(C)S(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C1CCCC1)C1CCCC1.
What is the InChIKey of (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide?
The InChIKey is BOOMNSQLGHOWKR-PXNQIQFTSA-N. The full InChI is InChI=1S/C68H86N4O10S2/c1-67(2,3)83(79,80)43-53(41-51-35-21-33-47-27-17-19-37-55(47)51)63(75)71-59(49-29-13-14-30-49)65(77)69-57(39-45-23-9-7-10-24-45)61(73)62(74)58(40-46-25-11-8-12-26-46)70-66(78)60(50-31-15-16-32-50)72-64(76)54(44-84(81,82)68(4,5)6)42-52-36-22-34-48-28-18-20-38-56(48)52/h7-12,17-28,33-38,49-50,53-54,57-62,73-74H,13-16,29-32,39-44H2,1-6H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t53-,54?,57+,58+,59+,60+,61-,62-/m1/s1.
What are the key properties of (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide?
(2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide has a molecular weight of 1183.59 g/mol, XLogP of 8.96, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 5481268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).