methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate

C51H72N8O14 — CID 171479212

IUPACmethyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)/C=C/C(=O)OC)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C51H72N8O14/c1-3-15-58(17-18-60)49(65)38-31-37-4-5-40(34-43(37)57-44(52)33-38)51(11-12-51)50(66)56-41-32-39-36-59(16-9-42(39)55-35-41)47(63)10-19-68-21-23-70-25-27-72-29-30-73-28-26-71-24-22-69-20-14-54-46(62)8-13-53-45(61)6-7-48(64)67-2/h4-7,31-32,34-35,60H,3,8-30,33,36H2,1-2H3,(H2,52,57)(H,53,61)(H,54,62)(H,56,66)/b7-6+
InChIKeyKCDNXRGRXNEQID-VOTSOKGWSA-N
MW1021.18 g/mol
LogP1.48
Rot. Bonds34

About methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 171479212) has the molecular formula C51H72N8O14 and a molecular weight of 1021.18 g/mol. Its IUPAC name is methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID171479212
Molecular FormulaC51H72N8O14
Molecular Weight1021.18 g/mol
Exact Mass1020.52
IUPAC Namemethyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)/C=C/C(=O)OC)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C51H72N8O14/c1-3-15-58(17-18-60)49(65)38-31-37-4-5-40(34-43(37)57-44(52)33-38)51(11-12-51)50(66)56-41-32-39-36-59(16-9-42(39)55-35-41)47(63)10-19-68-21-23-70-25-27-72-29-30-73-28-26-71-24-22-69-20-14-54-46(62)8-13-53-45(61)6-7-48(64)67-2/h4-7,31-32,34-35,60H,3,8-30,33,36H2,1-2H3,(H2,52,57)(H,53,61)(H,54,62)(H,56,66)/b7-6+
InChIKeyKCDNXRGRXNEQID-VOTSOKGWSA-N
XLogP1.48
TPSA281.10 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.18
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 171479212) is methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)/C=C/C(=O)OC)CC5)CC3)cc2N=C(N)C1.
What is the InChIKey of methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is KCDNXRGRXNEQID-VOTSOKGWSA-N. The full InChI is InChI=1S/C51H72N8O14/c1-3-15-58(17-18-60)49(65)38-31-37-4-5-40(34-43(37)57-44(52)33-38)51(11-12-51)50(66)56-41-32-39-36-59(16-9-42(39)55-35-41)47(63)10-19-68-21-23-70-25-27-72-29-30-73-28-26-71-24-22-69-20-14-54-46(62)8-13-53-45(61)6-7-48(64)67-2/h4-7,31-32,34-35,60H,3,8-30,33,36H2,1-2H3,(H2,52,57)(H,53,61)(H,54,62)(H,56,66)/b7-6+.
What are the key properties of methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 1021.18 g/mol, XLogP of 1.48, 34 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[3-[2-[2-[2-[2-[2-[2-[3-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 171479212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).