N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide

C105H117N17O16 — CID 90922421

IUPACN-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide
SMILESC/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(C)on2)c1=O.C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)n1ccc2cc[nH]c2c1=O.C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)n1ccc2cc[nH]c2c1=O
InChIInChI=1S/C29H32N4O5.C26H29N5O5.2C25H28N4O3/c1-2-10-23(16-17-26(30)34)31-27(35)25(19-21-11-5-3-6-12-21)33-18-9-15-24(28(33)36)32-29(37)38-20-22-13-7-4-8-14-22;1-3-8-19(12-13-23(27)32)28-25(34)22(16-18-9-5-4-6-10-18)31-14-7-11-20(26(31)35)29-24(33)21-15-17(2)36-30-21;2*1-2-6-20(16-19-10-13-27-23(19)30)28-24(31)21(15-17-7-4-3-5-8-17)29-14-11-18-9-12-26-22(18)25(29)32/h2-15,18,23,25H,16-17,19-20H2,1H3,(H2,30,34)(H,31,35)(H,32,37);3-11,14-15,19,22H,12-13,16H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33);2*2-9,11-12,14,19-21,26H,10,13,15-16H2,1H3,(H,27,30)(H,28,31)/b10-2+;8-3+;2*6-2+/t23-,25-;19-,22+;19-,20+,21+;19-,20+,21-/m1100/s1
InChIKeySZPLNPLEAZISJE-QXPOQEMISA-N
MW1873.19 g/mol
LogP11.62
Rot. Bonds39

About N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide

N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide (PubChem CID 90922421) has the molecular formula C105H117N17O16 and a molecular weight of 1873.19 g/mol. Its IUPAC name is N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide
PubChem CID90922421
Molecular FormulaC105H117N17O16
Molecular Weight1873.19 g/mol
Exact Mass1871.89
IUPAC NameN-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide
SMILESC/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(C)on2)c1=O.C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)n1ccc2cc[nH]c2c1=O.C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)n1ccc2cc[nH]c2c1=O
InChIInChI=1S/C29H32N4O5.C26H29N5O5.2C25H28N4O3/c1-2-10-23(16-17-26(30)34)31-27(35)25(19-21-11-5-3-6-12-21)33-18-9-15-24(28(33)36)32-29(37)38-20-22-13-7-4-8-14-22;1-3-8-19(12-13-23(27)32)28-25(34)22(16-18-9-5-4-6-10-18)31-14-7-11-20(26(31)35)29-24(33)21-15-17(2)36-30-21;2*1-2-6-20(16-19-10-13-27-23(19)30)28-24(31)21(15-17-7-4-3-5-8-17)29-14-11-18-9-12-26-22(18)25(29)32/h2-15,18,23,25H,16-17,19-20H2,1H3,(H2,30,34)(H,31,35)(H,32,37);3-11,14-15,19,22H,12-13,16H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33);2*2-9,11-12,14,19-21,26H,10,13,15-16H2,1H3,(H,27,30)(H,28,31)/b10-2+;8-3+;2*6-2+/t23-,25-;19-,22+;19-,20+,21+;19-,20+,21-/m1100/s1
InChIKeySZPLNPLEAZISJE-QXPOQEMISA-N
XLogP11.62
TPSA473.82 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.19
LogP ≤ 511.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide?
The IUPAC name of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide (CID 90922421) is N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide?
The canonical SMILES for N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide is C/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(C)on2)c1=O.C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)n1ccc2cc[nH]c2c1=O.C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)n1ccc2cc[nH]c2c1=O.
What is the InChIKey of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide?
The InChIKey is SZPLNPLEAZISJE-QXPOQEMISA-N. The full InChI is InChI=1S/C29H32N4O5.C26H29N5O5.2C25H28N4O3/c1-2-10-23(16-17-26(30)34)31-27(35)25(19-21-11-5-3-6-12-21)33-18-9-15-24(28(33)36)32-29(37)38-20-22-13-7-4-8-14-22;1-3-8-19(12-13-23(27)32)28-25(34)22(16-18-9-5-4-6-10-18)31-14-7-11-20(26(31)35)29-24(33)21-15-17(2)36-30-21;2*1-2-6-20(16-19-10-13-27-23(19)30)28-24(31)21(15-17-7-4-3-5-8-17)29-14-11-18-9-12-26-22(18)25(29)32/h2-15,18,23,25H,16-17,19-20H2,1H3,(H2,30,34)(H,31,35)(H,32,37);3-11,14-15,19,22H,12-13,16H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33);2*2-9,11-12,14,19-21,26H,10,13,15-16H2,1H3,(H,27,30)(H,28,31)/b10-2+;8-3+;2*6-2+/t23-,25-;19-,22+;19-,20+,21+;19-,20+,21-/m1100/s1.
What are the key properties of N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide?
N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide has a molecular weight of 1873.19 g/mol, XLogP of 11.62, 39 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide;benzyl N-[1-[(2R)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]carbamate;(2S)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide;(2R)-N-[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanamide is sourced from PubChem (CID 90922421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).