3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid

C31H54N4O7 — CID 170356551

IUPAC3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)O)OC)N(C)C(=O)C(NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C31H54N4O7/c1-9-18(4)27(23(41-7)16-24(36)35-14-10-11-22(35)28(42-8)19(5)31(39)40)34(6)30(38)25(17(2)3)33-29(37)26-20-12-13-21(15-20)32-26/h17-23,25-28,32H,9-16H2,1-8H3,(H,33,37)(H,39,40)/t18?,19?,20-,21+,22-,23?,25?,26-,27?,28?/m0/s1
InChIKeyMVLDDEFHPCDASX-FAAUKFKFSA-N
MW594.79 g/mol
LogP2.27
Rot. Bonds15

About 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid

3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid (PubChem CID 170356551) has the molecular formula C31H54N4O7 and a molecular weight of 594.79 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
PubChem CID170356551
Molecular FormulaC31H54N4O7
Molecular Weight594.79 g/mol
Exact Mass594.40
IUPAC Name3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)O)OC)N(C)C(=O)C(NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C31H54N4O7/c1-9-18(4)27(23(41-7)16-24(36)35-14-10-11-22(35)28(42-8)19(5)31(39)40)34(6)30(38)25(17(2)3)33-29(37)26-20-12-13-21(15-20)32-26/h17-23,25-28,32H,9-16H2,1-8H3,(H,33,37)(H,39,40)/t18?,19?,20-,21+,22-,23?,25?,26-,27?,28?/m0/s1
InChIKeyMVLDDEFHPCDASX-FAAUKFKFSA-N
XLogP2.27
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.79
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid with MolForge

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Related Compounds

(1S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-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 118192308
(1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636847
(1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175008
(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 170255418
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 146256394
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 78011248
(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
(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 175967734
N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]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 167078865
(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-methylpropanoic acid
CID 118016269
3-[1-[4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 123664069
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid (CID 170356551) is 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)O)OC)N(C)C(=O)C(NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.
What is the InChIKey of 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The InChIKey is MVLDDEFHPCDASX-FAAUKFKFSA-N. The full InChI is InChI=1S/C31H54N4O7/c1-9-18(4)27(23(41-7)16-24(36)35-14-10-11-22(35)28(42-8)19(5)31(39)40)34(6)30(38)25(17(2)3)33-29(37)26-20-12-13-21(15-20)32-26/h17-23,25-28,32H,9-16H2,1-8H3,(H,33,37)(H,39,40)/t18?,19?,20-,21+,22-,23?,25?,26-,27?,28?/m0/s1.
What are the key properties of 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid has a molecular weight of 594.79 g/mol, XLogP of 2.27, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 170356551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).