N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C37H52N22O7 — CID 59386074

IUPACN-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCN(C)c1ccc(/C=C\CN(c2ncccn2)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C37H52N22O7/c1-58(2)20-13-11-18(12-14-20)8-6-17-59(37-47-15-7-16-48-37)32(66)31(65)49-21(19-9-4-3-5-10-19)27(61)51-24(55-34(41)42)29(63)53-26(57-36(45)46)30(64)52-25(56-35(43)44)28(62)50-23(22(38)60)54-33(39)40/h3-16,21,23-26,32,66H,17H2,1-2H3,(H2,38,60)(H,49,65)(H,50,62)(H,51,61)(H,52,64)(H,53,63)(H4,39,40,54)(H4,41,42,55)(H4,43,44,56)(H4,45,46,57)/b8-6-
InChIKeyGKRZTCNMSJAWTI-VURMDHGXSA-N
MW916.97 g/mol
LogP-7.41
Rot. Bonds22

About N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide

N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59386074) has the molecular formula C37H52N22O7 and a molecular weight of 916.97 g/mol. Its IUPAC name is N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59386074
Molecular FormulaC37H52N22O7
Molecular Weight916.97 g/mol
Exact Mass916.44
IUPAC NameN-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCN(C)c1ccc(/C=C\CN(c2ncccn2)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C37H52N22O7/c1-58(2)20-13-11-18(12-14-20)8-6-17-59(37-47-15-7-16-48-37)32(66)31(65)49-21(19-9-4-3-5-10-19)27(61)51-24(55-34(41)42)29(63)53-26(57-36(45)46)30(64)52-25(56-35(43)44)28(62)50-23(22(38)60)54-33(39)40/h3-16,21,23-26,32,66H,17H2,1-2H3,(H2,38,60)(H,49,65)(H,50,62)(H,51,61)(H,52,64)(H,53,63)(H4,39,40,54)(H4,41,42,55)(H4,43,44,56)(H4,45,46,57)/b8-6-
InChIKeyGKRZTCNMSJAWTI-VURMDHGXSA-N
XLogP-7.41
TPSA498.68 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.97
LogP ≤ 5-7.41
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The IUPAC name of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59386074) is N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide.
What is the SMILES notation for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The canonical SMILES for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide is CN(C)c1ccc(/C=C\CN(c2ncccn2)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is GKRZTCNMSJAWTI-VURMDHGXSA-N. The full InChI is InChI=1S/C37H52N22O7/c1-58(2)20-13-11-18(12-14-20)8-6-17-59(37-47-15-7-16-48-37)32(66)31(65)49-21(19-9-4-3-5-10-19)27(61)51-24(55-34(41)42)29(63)53-26(57-36(45)46)30(64)52-25(56-35(43)44)28(62)50-23(22(38)60)54-33(39)40/h3-16,21,23-26,32,66H,17H2,1-2H3,(H2,38,60)(H,49,65)(H,50,62)(H,51,61)(H,52,64)(H,53,63)(H4,39,40,54)(H4,41,42,55)(H4,43,44,56)(H4,45,46,57)/b8-6-.
What are the key properties of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 916.97 g/mol, XLogP of -7.41, 22 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-pyrimidin-2-ylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59386074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).