(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid

C45H84N6O10 — CID 174344415

IUPAC(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)NCCC[C@@H]1C[C@@]1(OC)[C@@H](C)C(=O)N[C@@H](C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCN(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C45H84N6O10/c1-17-30(6)38(34(59-15)26-35(52)46-23-21-22-33-27-45(33,60-16)31(7)39(53)47-32(8)42(56)57)51(14)41(55)36(28(2)3)48-40(54)37(29(4)5)49(12)24-19-18-20-25-50(13)43(58)61-44(9,10)11/h28-34,36-38H,17-27H2,1-16H3,(H,46,52)(H,47,53)(H,48,54)(H,56,57)/t30-,31-,32-,33+,34+,36-,37-,38-,45+/m0/s1
InChIKeyUVBWFAJPLONFPR-RQYLJAPDSA-N
MW869.20 g/mol
LogP4.93
Rot. Bonds28

About (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid (PubChem CID 174344415) has the molecular formula C45H84N6O10 and a molecular weight of 869.20 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid
PubChem CID174344415
Molecular FormulaC45H84N6O10
Molecular Weight869.20 g/mol
Exact Mass868.62
IUPAC Name(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)NCCC[C@@H]1C[C@@]1(OC)[C@@H](C)C(=O)N[C@@H](C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCN(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C45H84N6O10/c1-17-30(6)38(34(59-15)26-35(52)46-23-21-22-33-27-45(33,60-16)31(7)39(53)47-32(8)42(56)57)51(14)41(55)36(28(2)3)48-40(54)37(29(4)5)49(12)24-19-18-20-25-50(13)43(58)61-44(9,10)11/h28-34,36-38H,17-27H2,1-16H3,(H,46,52)(H,47,53)(H,48,54)(H,56,57)/t30-,31-,32-,33+,34+,36-,37-,38-,45+/m0/s1
InChIKeyUVBWFAJPLONFPR-RQYLJAPDSA-N
XLogP4.93
TPSA196.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500869.20
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid
CID 174344291
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-ethyl-3-methoxy-5-methylheptanamide
CID 147189500
(2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 159917606
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138691732
2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 138677147
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
(2S)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 130443240
2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid
CID 174353583
tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate
CID 163728762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid (CID 174344415) is (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)NCCC[C@@H]1C[C@@]1(OC)[C@@H](C)C(=O)N[C@@H](C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCN(C)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid?
The InChIKey is UVBWFAJPLONFPR-RQYLJAPDSA-N. The full InChI is InChI=1S/C45H84N6O10/c1-17-30(6)38(34(59-15)26-35(52)46-23-21-22-33-27-45(33,60-16)31(7)39(53)47-32(8)42(56)57)51(14)41(55)36(28(2)3)48-40(54)37(29(4)5)49(12)24-19-18-20-25-50(13)43(58)61-44(9,10)11/h28-34,36-38H,17-27H2,1-16H3,(H,46,52)(H,47,53)(H,48,54)(H,56,57)/t30-,31-,32-,33+,34+,36-,37-,38-,45+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid has a molecular weight of 869.20 g/mol, XLogP of 4.93, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 174344415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).