ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C35H47N9O13 — CID 58571170

IUPACethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(C(=O)NCCNC(=O)CC(CC(=O)NCCNC(=O)C(=C)N1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC)N1C(=O)C=CC1=O
InChIInChI=1S/C35H47N9O13/c1-5-56-34(54)40-14-8-7-9-24(42-35(55)57-6-2)33(53)41-23(19-25(45)36-15-17-38-31(51)21(3)43-27(47)10-11-28(43)48)20-26(46)37-16-18-39-32(52)22(4)44-29(49)12-13-30(44)50/h10-13,23-24H,3-9,14-20H2,1-2H3,(H,36,45)(H,37,46)(H,38,51)(H,39,52)(H,40,54)(H,41,53)(H,42,55)
InChIKeyLVKHJYDKIAQOMH-UHFFFAOYSA-N
MW801.81 g/mol
LogP-2.38
Rot. Bonds24

About ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58571170) has the molecular formula C35H47N9O13 and a molecular weight of 801.81 g/mol. Its IUPAC name is ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58571170
Molecular FormulaC35H47N9O13
Molecular Weight801.81 g/mol
Exact Mass801.33
IUPAC Nameethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(C(=O)NCCNC(=O)CC(CC(=O)NCCNC(=O)C(=C)N1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC)N1C(=O)C=CC1=O
InChIInChI=1S/C35H47N9O13/c1-5-56-34(54)40-14-8-7-9-24(42-35(55)57-6-2)33(53)41-23(19-25(45)36-15-17-38-31(51)21(3)43-27(47)10-11-28(43)48)20-26(46)37-16-18-39-32(52)22(4)44-29(49)12-13-30(44)50/h10-13,23-24H,3-9,14-20H2,1-2H3,(H,36,45)(H,37,46)(H,38,51)(H,39,52)(H,40,54)(H,41,53)(H,42,55)
InChIKeyLVKHJYDKIAQOMH-UHFFFAOYSA-N
XLogP-2.38
TPSA296.92 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.81
LogP ≤ 5-2.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

CID 18339258
CID 18339258
CID 23578059
CID 23578059
CID 57757392
CID 57757392
CID 58331330
CID 58331330
CID 58340917
CID 58340917
CID 58341429
CID 58341429
CID 58771417
CID 58771417
CID 58771418
CID 58771418
CID 58841250
CID 58841250
CID 58841294
CID 58841294
CID 59156940
CID 59156940
CID 59335550
CID 59335550

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58571170) is ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is C=C(C(=O)NCCNC(=O)CC(CC(=O)NCCNC(=O)C(=C)N1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC)N1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is LVKHJYDKIAQOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N9O13/c1-5-56-34(54)40-14-8-7-9-24(42-35(55)57-6-2)33(53)41-23(19-25(45)36-15-17-38-31(51)21(3)43-27(47)10-11-28(43)48)20-26(46)37-16-18-39-32(52)22(4)44-29(49)12-13-30(44)50/h10-13,23-24H,3-9,14-20H2,1-2H3,(H,36,45)(H,37,46)(H,38,51)(H,39,52)(H,40,54)(H,41,53)(H,42,55).
What are the key properties of ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 801.81 g/mol, XLogP of -2.38, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58571170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).