N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol

C60H85N7O12 — CID 143721324

IUPACN-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol
SMILESC/C=C\NCCO.C=C(/C=C\C)COc1c(C=O)n(CCO)ccc1=O.C=CC=C.CCOc1c(C(=O)NCCCC(N)(CCCN)CCCNC(=O)/C=C(/C=O)OCc2ccccc2)n(CCO)ccc1=O.c1ccccc1
InChIInChI=1S/C31H45N5O7.C14H17NO4.C6H6.C5H11NO.C4H6/c1-2-42-29-26(39)11-18-36(19-20-37)28(29)30(41)35-17-8-14-31(33,12-6-15-32)13-7-16-34-27(40)21-25(22-38)43-23-24-9-4-3-5-10-24;1-3-4-11(2)10-19-14-12(9-17)15(7-8-16)6-5-13(14)18;1-2-4-6-5-3-1;1-2-3-6-4-5-7;1-3-4-2/h3-5,9-11,18,21-22,37H,2,6-8,12-17,19-20,23,32-33H2,1H3,(H,34,40)(H,35,41);3-6,9,16H,2,7-8,10H2,1H3;1-6H;2-3,6-7H,4-5H2,1H3;3-4H,1-2H2/b25-21-;4-3-;;3-2-;
InChIKeyZPHUENBRDSVHKC-INSQXCAUSA-N
MW1096.38 g/mol
LogP5.69
Rot. Bonds32

About N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol

N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol (PubChem CID 143721324) has the molecular formula C60H85N7O12 and a molecular weight of 1096.38 g/mol. Its IUPAC name is N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol.

Molecular Properties

Compound NameN-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol
PubChem CID143721324
Molecular FormulaC60H85N7O12
Molecular Weight1096.38 g/mol
Exact Mass1095.63
IUPAC NameN-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol
SMILESC/C=C\NCCO.C=C(/C=C\C)COc1c(C=O)n(CCO)ccc1=O.C=CC=C.CCOc1c(C(=O)NCCCC(N)(CCCN)CCCNC(=O)/C=C(/C=O)OCc2ccccc2)n(CCO)ccc1=O.c1ccccc1
InChIInChI=1S/C31H45N5O7.C14H17NO4.C6H6.C5H11NO.C4H6/c1-2-42-29-26(39)11-18-36(19-20-37)28(29)30(41)35-17-8-14-31(33,12-6-15-32)13-7-16-34-27(40)21-25(22-38)43-23-24-9-4-3-5-10-24;1-3-4-11(2)10-19-14-12(9-17)15(7-8-16)6-5-13(14)18;1-2-4-6-5-3-1;1-2-3-6-4-5-7;1-3-4-2/h3-5,9-11,18,21-22,37H,2,6-8,12-17,19-20,23,32-33H2,1H3,(H,34,40)(H,35,41);3-6,9,16H,2,7-8,10H2,1H3;1-6H;2-3,6-7H,4-5H2,1H3;3-4H,1-2H2/b25-21-;4-3-;;3-2-;
InChIKeyZPHUENBRDSVHKC-INSQXCAUSA-N
XLogP5.69
TPSA288.79 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001096.38
LogP ≤ 55.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol?
The IUPAC name of N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol (CID 143721324) is N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol.
What is the SMILES notation for N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol?
The canonical SMILES for N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol is C/C=C\NCCO.C=C(/C=C\C)COc1c(C=O)n(CCO)ccc1=O.C=CC=C.CCOc1c(C(=O)NCCCC(N)(CCCN)CCCNC(=O)/C=C(/C=O)OCc2ccccc2)n(CCO)ccc1=O.c1ccccc1.
What is the InChIKey of N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol?
The InChIKey is ZPHUENBRDSVHKC-INSQXCAUSA-N. The full InChI is InChI=1S/C31H45N5O7.C14H17NO4.C6H6.C5H11NO.C4H6/c1-2-42-29-26(39)11-18-36(19-20-37)28(29)30(41)35-17-8-14-31(33,12-6-15-32)13-7-16-34-27(40)21-25(22-38)43-23-24-9-4-3-5-10-24;1-3-4-11(2)10-19-14-12(9-17)15(7-8-16)6-5-13(14)18;1-2-4-6-5-3-1;1-2-3-6-4-5-7;1-3-4-2/h3-5,9-11,18,21-22,37H,2,6-8,12-17,19-20,23,32-33H2,1H3,(H,34,40)(H,35,41);3-6,9,16H,2,7-8,10H2,1H3;1-6H;2-3,6-7H,4-5H2,1H3;3-4H,1-2H2/b25-21-;4-3-;;3-2-;.
What are the key properties of N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol?
N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol has a molecular weight of 1096.38 g/mol, XLogP of 5.69, 32 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-4-(3-aminopropyl)-7-[[(Z)-4-oxo-3-phenylmethoxybut-2-enoyl]amino]heptyl]-3-ethoxy-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide;benzene;buta-1,3-diene;1-(2-hydroxyethyl)-3-[(Z)-2-methylidenepent-3-enoxy]-4-oxopyridine-2-carbaldehyde;2-[[(Z)-prop-1-enyl]amino]ethanol is sourced from PubChem (CID 143721324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).