(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C50H82N8O9 — CID 163670232

IUPAC(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCCC(=O)CCC(=O)NCC(=O)Cc1ccc(C[C@@H](CN=[N+]=[N-])NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc1
InChIInChI=1S/C50H82N8O9/c1-14-33(7)47(57(11)50(65)40(31(3)4)27-42(61)46(32(5)6)56(9)10)43(66-12)28-45(63)58-24-16-17-41(58)48(67-13)34(8)49(64)54-37(29-53-55-51)25-35-18-20-36(21-19-35)26-39(60)30-52-44(62)23-22-38(59)15-2/h18-21,31-34,37,40-41,43,46-48H,14-17,22-30H2,1-13H3,(H,52,62)(H,54,64)/t33-,34+,37-,40-,41-,43+,46-,47-,48+/m0/s1
InChIKeyBGUXAOQSZVEJGW-WOEUWPCGSA-N
MW939.25 g/mol
LogP5.75
Rot. Bonds31

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 163670232) has the molecular formula C50H82N8O9 and a molecular weight of 939.25 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID163670232
Molecular FormulaC50H82N8O9
Molecular Weight939.25 g/mol
Exact Mass938.62
IUPAC Name(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCCC(=O)CCC(=O)NCC(=O)Cc1ccc(C[C@@H](CN=[N+]=[N-])NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc1
InChIInChI=1S/C50H82N8O9/c1-14-33(7)47(57(11)50(65)40(31(3)4)27-42(61)46(32(5)6)56(9)10)43(66-12)28-45(63)58-24-16-17-41(58)48(67-13)34(8)49(64)54-37(29-53-55-51)25-35-18-20-36(21-19-35)26-39(60)30-52-44(62)23-22-38(59)15-2/h18-21,31-34,37,40-41,43,46-48H,14-17,22-30H2,1-13H3,(H,52,62)(H,54,64)/t33-,34+,37-,40-,41-,43+,46-,47-,48+/m0/s1
InChIKeyBGUXAOQSZVEJGW-WOEUWPCGSA-N
XLogP5.75
TPSA220.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.25
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide with MolForge

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Related Compounds

(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 157299174
[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl] 4-acetylpiperidine-1-carboxylate
CID 161244294
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158152779
1-[4-[[(2S)-1-[[(2S)-1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-methylpiperidine-4-carboxamide
CID 159252929
3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 166876285
1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide
CID 146248088
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)pentanamide
CID 122463164
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
(2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 58185722
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 158504312
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159366087
[4-[[(2S)-2-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 166876272

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 163670232) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CCC(=O)CCC(=O)NCC(=O)Cc1ccc(C[C@@H](CN=[N+]=[N-])NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc1.
What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is BGUXAOQSZVEJGW-WOEUWPCGSA-N. The full InChI is InChI=1S/C50H82N8O9/c1-14-33(7)47(57(11)50(65)40(31(3)4)27-42(61)46(32(5)6)56(9)10)43(66-12)28-45(63)58-24-16-17-41(58)48(67-13)34(8)49(64)54-37(29-53-55-51)25-35-18-20-36(21-19-35)26-39(60)30-52-44(62)23-22-38(59)15-2/h18-21,31-34,37,40-41,43,46-48H,14-17,22-30H2,1-13H3,(H,52,62)(H,54,64)/t33-,34+,37-,40-,41-,43+,46-,47-,48+/m0/s1.
What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 939.25 g/mol, XLogP of 5.75, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-[4-[2-oxo-3-(4-oxohexanoylamino)propyl]phenyl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 163670232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).