2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid

C47H78N6O12 — CID 143845126

IUPAC2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid
SMILESCC[C@H](C)C(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCN(CC(=O)O)CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C
InChIInChI=1S/C47H78N6O12/c1-13-31(7)42(51(10)46(61)40(29(3)4)49-45(60)41(30(5)6)50(9)14-2)36(63-11)26-37(54)53-22-18-21-35(53)43(64-12)32(8)44(59)48-34(25-33-19-16-15-17-20-33)47(62)65-24-23-52(27-38(55)56)28-39(57)58/h15-17,19-20,29-32,34-36,40-43H,13-14,18,21-28H2,1-12H3,(H,48,59)(H,49,60)(H,55,56)(H,57,58)/t31-,32+,34-,35-,36?,40-,41-,42?,43+/m0/s1
InChIKeyXFDCJPRTYLBGNW-IGEHPWHDSA-N
MW919.17 g/mol
LogP2.77
Rot. Bonds29

About 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid

2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid (PubChem CID 143845126) has the molecular formula C47H78N6O12 and a molecular weight of 919.17 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid
PubChem CID143845126
Molecular FormulaC47H78N6O12
Molecular Weight919.17 g/mol
Exact Mass918.57
IUPAC Name2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid
SMILESCC[C@H](C)C(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCN(CC(=O)O)CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C
InChIInChI=1S/C47H78N6O12/c1-13-31(7)42(51(10)46(61)40(29(3)4)49-45(60)41(30(5)6)50(9)14-2)36(63-11)26-37(54)53-22-18-21-35(53)43(64-12)32(8)44(59)48-34(25-33-19-16-15-17-20-33)47(62)65-24-23-52(27-38(55)56)28-39(57)58/h15-17,19-20,29-32,34-36,40-43H,13-14,18,21-28H2,1-12H3,(H,48,59)(H,49,60)(H,55,56)(H,57,58)/t31-,32+,34-,35-,36?,40-,41-,42?,43+/m0/s1
InChIKeyXFDCJPRTYLBGNW-IGEHPWHDSA-N
XLogP2.77
TPSA224.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.17
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid with MolForge

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Related Compounds

2-[carboxymethyl-[2-[(2S)-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]-3-phenylpropanoyl]oxyethyl]amino]acetic acid
CID 87648033
2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 145281843
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 126596076
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-(dimethylamino)propyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118477093
[(2R)-1-[[(2R)-1-[[(3S,4R)-3-methoxy-1-[(2R)-2-[(1S,2S)-1-methoxy-3-[(1-methoxy-1-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 137403525
2-[carboxymethyl-[(2S)-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(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyamino]acetic acid
CID 166710318
4-[[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 71004085
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126727493
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 126596130
methyl (2S)-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-(propan-2-ylamino)propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 139459392
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146203949

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid (CID 143845126) is 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid is CC[C@H](C)C(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCN(CC(=O)O)CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C.
What is the InChIKey of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?
The InChIKey is XFDCJPRTYLBGNW-IGEHPWHDSA-N. The full InChI is InChI=1S/C47H78N6O12/c1-13-31(7)42(51(10)46(61)40(29(3)4)49-45(60)41(30(5)6)50(9)14-2)36(63-11)26-37(54)53-22-18-21-35(53)43(64-12)32(8)44(59)48-34(25-33-19-16-15-17-20-33)47(62)65-24-23-52(27-38(55)56)28-39(57)58/h15-17,19-20,29-32,34-36,40-43H,13-14,18,21-28H2,1-12H3,(H,48,59)(H,49,60)(H,55,56)(H,57,58)/t31-,32+,34-,35-,36?,40-,41-,42?,43+/m0/s1.
What are the key properties of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?
2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid has a molecular weight of 919.17 g/mol, XLogP of 2.77, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid is sourced from PubChem (CID 143845126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).