(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide

C37H57N3O10S — CID 10462689

IUPAC(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide
SMILESCC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C37H57N3O10S/c1-37(2,3)51(46,47)25-28(21-26-11-6-4-7-12-26)34(43)39-31-24-49-32(41)16-10-15-29(23-40-17-19-48-20-18-40)50-36(45)33(42)30(38-35(31)44)22-27-13-8-5-9-14-27/h4,6-7,11-12,27-31,33,42H,5,8-10,13-25H2,1-3H3,(H,38,44)(H,39,43)/t28-,29-,30+,31+,33-/m1/s1
InChIKeyQDBSOAYINWNSQN-HVXHYHBXSA-N
MW735.94 g/mol
LogP2.33
Rot. Bonds10

About (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide

(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide (PubChem CID 10462689) has the molecular formula C37H57N3O10S and a molecular weight of 735.94 g/mol. Its IUPAC name is (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide
PubChem CID10462689
Molecular FormulaC37H57N3O10S
Molecular Weight735.94 g/mol
Exact Mass735.38
IUPAC Name(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide
SMILESCC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C37H57N3O10S/c1-37(2,3)51(46,47)25-28(21-26-11-6-4-7-12-26)34(43)39-31-24-49-32(41)16-10-15-29(23-40-17-19-48-20-18-40)50-36(45)33(42)30(38-35(31)44)22-27-13-8-5-9-14-27/h4,6-7,11-12,27-31,33,42H,5,8-10,13-25H2,1-3H3,(H,38,44)(H,39,43)/t28-,29-,30+,31+,33-/m1/s1
InChIKeyQDBSOAYINWNSQN-HVXHYHBXSA-N
XLogP2.33
TPSA177.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide?
The IUPAC name of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide (CID 10462689) is (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide.
What is the SMILES notation for (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide?
The canonical SMILES for (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide is CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O.
What is the InChIKey of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide?
The InChIKey is QDBSOAYINWNSQN-HVXHYHBXSA-N. The full InChI is InChI=1S/C37H57N3O10S/c1-37(2,3)51(46,47)25-28(21-26-11-6-4-7-12-26)34(43)39-31-24-49-32(41)16-10-15-29(23-40-17-19-48-20-18-40)50-36(45)33(42)30(38-35(31)44)22-27-13-8-5-9-14-27/h4,6-7,11-12,27-31,33,42H,5,8-10,13-25H2,1-3H3,(H,38,44)(H,39,43)/t28-,29-,30+,31+,33-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide?
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide has a molecular weight of 735.94 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]propanamide is sourced from PubChem (CID 10462689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).