N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide

C43H70N8O10S — CID 167083456

IUPACN-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccc(OCC(=O)NNC=O)cc1)C(=O)NSC1CC1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C
InChIInChI=1S/C43H70N8O10S/c1-11-27(4)39(50(8)37(55)23-44-43(58)38(26(2)3)49(6)7)34(59-9)22-36(54)51-20-12-13-33(51)40(60-10)28(5)41(56)46-32(42(57)48-62-31-18-19-31)21-29-14-16-30(17-15-29)61-24-35(53)47-45-25-52/h14-17,25-28,31-34,38-40H,11-13,18-24H2,1-10H3,(H,44,58)(H,45,52)(H,46,56)(H,47,53)(H,48,57)/t27?,28?,32-,33?,34?,38?,39?,40+/m0/s1
InChIKeyQIOYKESLKQCPNV-DGCXTMJZSA-N
MW891.15 g/mol
LogP1.42
Rot. Bonds27

About N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide

N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 167083456) has the molecular formula C43H70N8O10S and a molecular weight of 891.15 g/mol. Its IUPAC name is N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
PubChem CID167083456
Molecular FormulaC43H70N8O10S
Molecular Weight891.15 g/mol
Exact Mass890.49
IUPAC NameN-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccc(OCC(=O)NNC=O)cc1)C(=O)NSC1CC1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C
InChIInChI=1S/C43H70N8O10S/c1-11-27(4)39(50(8)37(55)23-44-43(58)38(26(2)3)49(6)7)34(59-9)22-36(54)51-20-12-13-33(51)40(60-10)28(5)41(56)46-32(42(57)48-62-31-18-19-31)21-29-14-16-30(17-15-29)61-24-35(53)47-45-25-52/h14-17,25-28,31-34,38-40H,11-13,18-24H2,1-10H3,(H,44,58)(H,45,52)(H,46,56)(H,47,53)(H,48,57)/t27?,28?,32-,33?,34?,38?,39?,40+/m0/s1
InChIKeyQIOYKESLKQCPNV-DGCXTMJZSA-N
XLogP1.42
TPSA217.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid
CID 138527331
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833
2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144647231
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429035
N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-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]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
CID 145041768
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118594377
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(4-hexoxyphenyl)-1-(methanesulfonamido)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134386011
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
methyl 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122531633
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294994
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[[4-(propan-2-ylamino)phenyl]methylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139294996

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?
The IUPAC name of N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide (CID 167083456) is N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide.
What is the SMILES notation for N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?
The canonical SMILES for N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccc(OCC(=O)NNC=O)cc1)C(=O)NSC1CC1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.
What is the InChIKey of N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?
The InChIKey is QIOYKESLKQCPNV-DGCXTMJZSA-N. The full InChI is InChI=1S/C43H70N8O10S/c1-11-27(4)39(50(8)37(55)23-44-43(58)38(26(2)3)49(6)7)34(59-9)22-36(54)51-20-12-13-33(51)40(60-10)28(5)41(56)46-32(42(57)48-62-31-18-19-31)21-29-14-16-30(17-15-29)61-24-35(53)47-45-25-52/h14-17,25-28,31-34,38-40H,11-13,18-24H2,1-10H3,(H,44,58)(H,45,52)(H,46,56)(H,47,53)(H,48,57)/t27?,28?,32-,33?,34?,38?,39?,40+/m0/s1.
What are the key properties of N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?
N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 891.15 g/mol, XLogP of 1.42, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[2-[(1R)-3-[[(2S)-1-(cyclopropylsulfanylamino)-3-[4-[2-(2-formylhydrazinyl)-2-oxoethoxy]phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 167083456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).