(3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid

C39H64N10O14 — CID 89291327

IUPAC(3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid
SMILESCO[C@@H]1[C@H](OC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(N)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C39H64N10O14/c1-20(2)9-10-26-38(3,63-26)31-30(60-4)25(11-12-39(31)19-61-39)62-37(59)45-17-28(52)46-21(7-5-13-43-36(41)42)33(56)44-16-27(51)47-22(15-29(53)54)34(57)48-23(18-50)35(58)49-14-6-8-24(49)32(40)55/h9,21-27,30-31,47,50-51H,5-8,10-19H2,1-4H3,(H2,40,55)(H,44,56)(H,45,59)(H,46,52)(H,48,57)(H,53,54)(H4,41,42,43)/t21-,22-,23-,24?,25+,26+,27?,30+,31+,38-,39-/m0/s1
InChIKeyVWBQWLWQZSKGMO-HJBXPQDASA-N
MW897.00 g/mol
LogP-3.85
Rot. Bonds24

About (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 89291327) has the molecular formula C39H64N10O14 and a molecular weight of 897.00 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid
PubChem CID89291327
Molecular FormulaC39H64N10O14
Molecular Weight897.00 g/mol
Exact Mass896.46
IUPAC Name(3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid
SMILESCO[C@@H]1[C@H](OC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(N)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C39H64N10O14/c1-20(2)9-10-26-38(3,63-26)31-30(60-4)25(11-12-39(31)19-61-39)62-37(59)45-17-28(52)46-21(7-5-13-43-36(41)42)33(56)44-16-27(51)47-22(15-29(53)54)34(57)48-23(18-50)35(58)49-14-6-8-24(49)32(40)55/h9,21-27,30-31,47,50-51H,5-8,10-19H2,1-4H3,(H2,40,55)(H,44,56)(H,45,59)(H,46,52)(H,48,57)(H,53,54)(H4,41,42,43)/t21-,22-,23-,24?,25+,26+,27?,30+,31+,38-,39-/m0/s1
InChIKeyVWBQWLWQZSKGMO-HJBXPQDASA-N
XLogP-3.85
TPSA377.51 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 5-3.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid (CID 89291327) is (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid is CO[C@@H]1[C@H](OC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(N)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid?
The InChIKey is VWBQWLWQZSKGMO-HJBXPQDASA-N. The full InChI is InChI=1S/C39H64N10O14/c1-20(2)9-10-26-38(3,63-26)31-30(60-4)25(11-12-39(31)19-61-39)62-37(59)45-17-28(52)46-21(7-5-13-43-36(41)42)33(56)44-16-27(51)47-22(15-29(53)54)34(57)48-23(18-50)35(58)49-14-6-8-24(49)32(40)55/h9,21-27,30-31,47,50-51H,5-8,10-19H2,1-4H3,(H2,40,55)(H,44,56)(H,45,59)(H,46,52)(H,48,57)(H,53,54)(H4,41,42,43)/t21-,22-,23-,24?,25+,26+,27?,30+,31+,38-,39-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 897.00 g/mol, XLogP of -3.85, 24 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89291327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).