(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C68H91N7O10 — CID 118191967

IUPAC(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCNC(=O)[C@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C68H91N7O10/c1-9-45(4)60(56(84-7)42-58(77)73-39-25-34-54(73)62(85-8)46(5)63(78)70-53(67(82)83)40-47-26-15-10-16-27-47)72(6)66(81)59(44(2)3)71-65(80)61-48-36-37-52(41-48)75(61)57(76)35-23-14-24-38-69-64(79)55-43-74(55)68(49-28-17-11-18-29-49,50-30-19-12-20-31-50)51-32-21-13-22-33-51/h10-13,15-22,26-33,44-46,48,52-56,59-62H,9,14,23-25,34-43H2,1-8H3,(H,69,79)(H,70,78)(H,71,80)(H,82,83)/t45-,46+,48-,52+,53-,54-,55+,56+,59-,60-,61-,62+,74?/m0/s1
InChIKeyUQJYDADRFZODAY-YXLJGWIBSA-N
MW1166.51 g/mol
LogP7.59
Rot. Bonds30

About (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 118191967) has the molecular formula C68H91N7O10 and a molecular weight of 1166.51 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID118191967
Molecular FormulaC68H91N7O10
Molecular Weight1166.51 g/mol
Exact Mass1165.68
IUPAC Name(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCNC(=O)[C@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C68H91N7O10/c1-9-45(4)60(56(84-7)42-58(77)73-39-25-34-54(73)62(85-8)46(5)63(78)70-53(67(82)83)40-47-26-15-10-16-27-47)72(6)66(81)59(44(2)3)71-65(80)61-48-36-37-52(41-48)75(61)57(76)35-23-14-24-38-69-64(79)55-43-74(55)68(49-28-17-11-18-29-49,50-30-19-12-20-31-50)51-32-21-13-22-33-51/h10-13,15-22,26-33,44-46,48,52-56,59-62H,9,14,23-25,34-43H2,1-8H3,(H,69,79)(H,70,78)(H,71,80)(H,82,83)/t45-,46+,48-,52+,53-,54-,55+,56+,59-,60-,61-,62+,74?/m0/s1
InChIKeyUQJYDADRFZODAY-YXLJGWIBSA-N
XLogP7.59
TPSA207.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.51
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-[6-[(2-bromoacetyl)amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118175014
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-(6-aminohexanoyl)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118175032
methyl 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-(6-aminooxyhexanoyl)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118175003
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-[6-[1,3-bis(sulfanyl)propan-2-ylideneamino]oxyhexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 138737337
(1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170356477
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 123491647
[1-[[3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxy-oxophosphanium
CID 139423915
[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
CID 122636883
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 134565002
(1R,3S,4S)-2-acetyl-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636893
(1R,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenyl-3-sulfamoylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175138
6-[[5-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoyl]amino]-2-methylhexanoic acid
CID 167627113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 118191967) is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCNC(=O)[C@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is UQJYDADRFZODAY-YXLJGWIBSA-N. The full InChI is InChI=1S/C68H91N7O10/c1-9-45(4)60(56(84-7)42-58(77)73-39-25-34-54(73)62(85-8)46(5)63(78)70-53(67(82)83)40-47-26-15-10-16-27-47)72(6)66(81)59(44(2)3)71-65(80)61-48-36-37-52(41-48)75(61)57(76)35-23-14-24-38-69-64(79)55-43-74(55)68(49-28-17-11-18-29-49,50-30-19-12-20-31-50)51-32-21-13-22-33-51/h10-13,15-22,26-33,44-46,48,52-56,59-62H,9,14,23-25,34-43H2,1-8H3,(H,69,79)(H,70,78)(H,71,80)(H,82,83)/t45-,46+,48-,52+,53-,54-,55+,56+,59-,60-,61-,62+,74?/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1166.51 g/mol, XLogP of 7.59, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118191967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).