2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide

C40H49Cl2N23O8 — CID 59386067

IUPAC2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
SMILESNC(=O)C(N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIInChI=1S/C40H49Cl2N23O8/c41-18-10-6-15(7-11-18)20-14-21(16-8-12-19(42)13-9-16)54-40(53-20)65-35(73)34(72)55-22(17-4-2-1-3-5-17)29(67)57-26(62-37(47)48)31(69)59-28(64-39(51)52)33(71)60-27(63-38(49)50)32(70)58-25(61-36(45)46)30(68)56-23(43)24(44)66/h1-14,22-23,25-28,35,73H,43H2,(H2,44,66)(H,55,72)(H,56,68)(H,57,67)(H,58,70)(H,59,69)(H,60,71)(H4,45,46,61)(H4,47,48,62)(H4,49,50,63)(H4,51,52,64)(H,53,54,65)
InChIKeyIPBSHKKYHKTAPC-UHFFFAOYSA-N
MW1050.89 g/mol
LogP-6.55
Rot. Bonds22

About 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide

2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide (PubChem CID 59386067) has the molecular formula C40H49Cl2N23O8 and a molecular weight of 1050.89 g/mol. Its IUPAC name is 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
PubChem CID59386067
Molecular FormulaC40H49Cl2N23O8
Molecular Weight1050.89 g/mol
Exact Mass1049.35
IUPAC Name2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
SMILESNC(=O)C(N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIInChI=1S/C40H49Cl2N23O8/c41-18-10-6-15(7-11-18)20-14-21(16-8-12-19(42)13-9-16)54-40(53-20)65-35(73)34(72)55-22(17-4-2-1-3-5-17)29(67)57-26(62-37(47)48)31(69)59-28(64-39(51)52)33(71)60-27(63-38(49)50)32(70)58-25(61-36(45)46)30(68)56-23(43)24(44)66/h1-14,22-23,25-28,35,73H,43H2,(H2,44,66)(H,55,72)(H,56,68)(H,57,67)(H,58,70)(H,59,69)(H,60,71)(H4,45,46,61)(H4,47,48,62)(H4,49,50,63)(H4,51,52,64)(H,53,54,65)
InChIKeyIPBSHKKYHKTAPC-UHFFFAOYSA-N
XLogP-6.55
TPSA559.35 Ų
H-Bond Donors18
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.89
LogP ≤ 5-6.55
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide?
The IUPAC name of 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide (CID 59386067) is 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide.
What is the SMILES notation for 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide?
The canonical SMILES for 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide is NC(=O)C(N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1)c1ccccc1.
What is the InChIKey of 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide?
The InChIKey is IPBSHKKYHKTAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49Cl2N23O8/c41-18-10-6-15(7-11-18)20-14-21(16-8-12-19(42)13-9-16)54-40(53-20)65-35(73)34(72)55-22(17-4-2-1-3-5-17)29(67)57-26(62-37(47)48)31(69)59-28(64-39(51)52)33(71)60-27(63-38(49)50)32(70)58-25(61-36(45)46)30(68)56-23(43)24(44)66/h1-14,22-23,25-28,35,73H,43H2,(H2,44,66)(H,55,72)(H,56,68)(H,57,67)(H,58,70)(H,59,69)(H,60,71)(H4,45,46,61)(H4,47,48,62)(H4,49,50,63)(H4,51,52,64)(H,53,54,65).
What are the key properties of 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide?
2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 1050.89 g/mol, XLogP of -6.55, 22 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 59386067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).