4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate

C55H69N9O13 — CID 167698456

IUPAC4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate
SMILESC#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.C#CCNC(=O)CCC(N)(CCC(=O)NCC#C)CCC(=O)NCC#C.C=C1CCCC(=O)O1
InChIInChI=1S/C30H35N5O8.C19H26N4O3.C6H8O2/c1-4-20-31-25(36)14-17-30(18-15-26(37)32-21-5-2,19-16-27(38)33-22-6-3)34-28(39)8-7-9-29(40)43-24-12-10-23(11-13-24)35(41)42;1-4-13-21-16(24)7-10-19(20,11-8-17(25)22-14-5-2)12-9-18(26)23-15-6-3;1-5-3-2-4-6(7)8-5/h1-3,10-13H,7-9,14-22H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39);1-3H,7-15,20H2,(H,21,24)(H,22,25)(H,23,26);1-4H2
InChIKeyXZXCUIDNWPNBJI-UHFFFAOYSA-N
MW1064.21 g/mol
LogP1.61
Rot. Bonds31

About 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate

4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate (PubChem CID 167698456) has the molecular formula C55H69N9O13 and a molecular weight of 1064.21 g/mol. Its IUPAC name is 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate
PubChem CID167698456
Molecular FormulaC55H69N9O13
Molecular Weight1064.21 g/mol
Exact Mass1063.50
IUPAC Name4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate
SMILESC#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.C#CCNC(=O)CCC(N)(CCC(=O)NCC#C)CCC(=O)NCC#C.C=C1CCCC(=O)O1
InChIInChI=1S/C30H35N5O8.C19H26N4O3.C6H8O2/c1-4-20-31-25(36)14-17-30(18-15-26(37)32-21-5-2,19-16-27(38)33-22-6-3)34-28(39)8-7-9-29(40)43-24-12-10-23(11-13-24)35(41)42;1-4-13-21-16(24)7-10-19(20,11-8-17(25)22-14-5-2)12-9-18(26)23-15-6-3;1-5-3-2-4-6(7)8-5/h1-3,10-13H,7-9,14-22H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39);1-3H,7-15,20H2,(H,21,24)(H,22,25)(H,23,26);1-4H2
InChIKeyXZXCUIDNWPNBJI-UHFFFAOYSA-N
XLogP1.61
TPSA325.46 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.21
LogP ≤ 51.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate?
The IUPAC name of 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate (CID 167698456) is 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate.
What is the SMILES notation for 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate?
The canonical SMILES for 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate is C#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.C#CCNC(=O)CCC(N)(CCC(=O)NCC#C)CCC(=O)NCC#C.C=C1CCCC(=O)O1.
What is the InChIKey of 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate?
The InChIKey is XZXCUIDNWPNBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O8.C19H26N4O3.C6H8O2/c1-4-20-31-25(36)14-17-30(18-15-26(37)32-21-5-2,19-16-27(38)33-22-6-3)34-28(39)8-7-9-29(40)43-24-12-10-23(11-13-24)35(41)42;1-4-13-21-16(24)7-10-19(20,11-8-17(25)22-14-5-2)12-9-18(26)23-15-6-3;1-5-3-2-4-6(7)8-5/h1-3,10-13H,7-9,14-22H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39);1-3H,7-15,20H2,(H,21,24)(H,22,25)(H,23,26);1-4H2.
What are the key properties of 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate?
4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate has a molecular weight of 1064.21 g/mol, XLogP of 1.61, 31 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 167698456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).