2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

C93H116N6O22 — CID 158366801

IUPAC2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=CCOC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(CCc3cccc(CC(=O)OC)c3)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(CCc3cccc(CC(=O)O)c3)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C
InChIInChI=1S/C47H59N3O11.C46H57N3O11/c1-7-21-60-44(54)27-38(30(2)3)45(55)48-31(4)41(52)23-33-14-16-34(17-15-33)29-61-47(57)49-40-25-36(19-18-32-11-10-12-35(22-32)24-43(53)59-6)42(58-5)26-39(40)46(56)50-20-9-8-13-37(50)28-51;1-6-20-59-43(54)26-37(29(2)3)44(55)47-30(4)40(51)22-32-13-15-33(16-14-32)28-60-46(57)48-39-24-35(18-17-31-10-9-11-34(21-31)23-42(52)53)41(58-5)25-38(39)45(56)49-19-8-7-12-36(49)27-50/h7,10-12,14-17,22,25-26,30-31,37-38,51H,1,8-9,13,18-21,23-24,27-29H2,2-6H3,(H,48,55)(H,49,57);6,9-11,13-16,21,24-25,29-30,36-37,50H,1,7-8,12,17-20,22-23,26-28H2,2-5H3,(H,47,55)(H,48,57)(H,52,53)/t31-,37-,38?;30-,36-,37-/m00/s1
InChIKeyGUDARDYQLITFGR-NDQZWUSZSA-N
MW1669.97 g/mol
LogP11.79
Rot. Bonds42

About 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 158366801) has the molecular formula C93H116N6O22 and a molecular weight of 1669.97 g/mol. Its IUPAC name is 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Name2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
PubChem CID158366801
Molecular FormulaC93H116N6O22
Molecular Weight1669.97 g/mol
Exact Mass1668.81
IUPAC Name2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=CCOC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(CCc3cccc(CC(=O)OC)c3)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(CCc3cccc(CC(=O)O)c3)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C
InChIInChI=1S/C47H59N3O11.C46H57N3O11/c1-7-21-60-44(54)27-38(30(2)3)45(55)48-31(4)41(52)23-33-14-16-34(17-15-33)29-61-47(57)49-40-25-36(19-18-32-11-10-12-35(22-32)24-43(53)59-6)42(58-5)26-39(40)46(56)50-20-9-8-13-37(50)28-51;1-6-20-59-43(54)26-37(29(2)3)44(55)47-30(4)40(51)22-32-13-15-33(16-14-32)28-60-46(57)48-39-24-35(18-17-31-10-9-11-34(21-31)23-42(52)53)41(58-5)25-38(39)45(56)49-19-8-7-12-36(49)27-50/h7,10-12,14-17,22,25-26,30-31,37-38,51H,1,8-9,13,18-21,23-24,27-29H2,2-6H3,(H,48,55)(H,49,57);6,9-11,13-16,21,24-25,29-30,36-37,50H,1,7-8,12,17-20,22-23,26-28H2,2-5H3,(H,47,55)(H,48,57)(H,52,53)/t31-,37-,38?;30-,36-,37-/m00/s1
InChIKeyGUDARDYQLITFGR-NDQZWUSZSA-N
XLogP11.79
TPSA384.74 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001669.97
LogP ≤ 511.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The IUPAC name of 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (CID 158366801) is 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is C=CCOC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(CCc3cccc(CC(=O)OC)c3)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(CCc3cccc(CC(=O)O)c3)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C.
What is the InChIKey of 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The InChIKey is GUDARDYQLITFGR-NDQZWUSZSA-N. The full InChI is InChI=1S/C47H59N3O11.C46H57N3O11/c1-7-21-60-44(54)27-38(30(2)3)45(55)48-31(4)41(52)23-33-14-16-34(17-15-33)29-61-47(57)49-40-25-36(19-18-32-11-10-12-35(22-32)24-43(53)59-6)42(58-5)26-39(40)46(56)50-20-9-8-13-37(50)28-51;1-6-20-59-43(54)26-37(29(2)3)44(55)47-30(4)40(51)22-32-13-15-33(16-14-32)28-60-46(57)48-39-24-35(18-17-31-10-9-11-34(21-31)23-42(52)53)41(58-5)25-38(39)45(56)49-19-8-7-12-36(49)27-50/h7,10-12,14-17,22,25-26,30-31,37-38,51H,1,8-9,13,18-21,23-24,27-29H2,2-6H3,(H,48,55)(H,49,57);6,9-11,13-16,21,24-25,29-30,36-37,50H,1,7-8,12,17-20,22-23,26-28H2,2-5H3,(H,47,55)(H,48,57)(H,52,53)/t31-,37-,38?;30-,36-,37-/m00/s1.
What are the key properties of 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 1669.97 g/mol, XLogP of 11.79, 42 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonylamino]phenyl]ethyl]phenyl]acetic acid;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-[2-[3-(2-methoxy-2-oxoethyl)phenyl]ethyl]phenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 158366801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).