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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide — IUPAC name, SMILES, InChIKey & properties

Name: 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide

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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide (PubChem CID 59385828) has the molecular formula C39H47N23O8 and a molecular weight of 965.96 g/mol. Its IUPAC name is 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name	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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide
PubChem CID	59385828
Molecular Formula	C39H47N23O8
Molecular Weight	965.96 g/mol
Exact Mass	965.40
IUPAC Name	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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide
SMILES	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)N=C1N=c2c(c3ccccc3c3ccccc23)=N1)c1ccccc1
InChI	InChI=1S/C39H47N23O8/c40-22(23(41)63)53-29(65)24(58-35(42)43)55-31(67)26(60-37(46)47)57-32(68)27(61-38(48)49)56-30(66)25(59-36(44)45)54-28(64)19(14-8-2-1-3-9-14)50-33(69)34(70)62-39-51-20-17-12-6-4-10-15(17)16-11-5-7-13-18(16)21(20)52-39/h1-13,19,22,24-27,34,70H,40H2,(H2,41,63)(H,50,69)(H,53,65)(H,54,64)(H,55,67)(H,56,66)(H,57,68)(H4,42,43,58)(H4,44,45,59)(H4,46,47,60)(H4,48,49,61)
InChIKey	YJTVCGIEWVCIML-UHFFFAOYSA-N
XLogP	-9.47
TPSA	558.62 Å²
H-Bond Donors	17
H-Bond Acceptors	14
Rotatable Bonds	19
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.96
LogP ≤ 5	-9.47
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide?

The IUPAC name of 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide (CID 59385828) is 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide.

What is the SMILES notation for 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide?

The canonical SMILES for 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-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)N=C1N=c2c(c3ccccc3c3ccccc23)=N1)c1ccccc1.

What is the InChIKey of 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide?

The InChIKey is YJTVCGIEWVCIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N23O8/c40-22(23(41)63)53-29(65)24(58-35(42)43)55-31(67)26(60-37(46)47)57-32(68)27(61-38(48)49)56-30(66)25(59-36(44)45)54-28(64)19(14-8-2-1-3-9-14)50-33(69)34(70)62-39-51-20-17-12-6-4-10-15(17)16-11-5-7-13-18(16)21(20)52-39/h1-13,19,22,24-27,34,70H,40H2,(H2,41,63)(H,50,69)(H,53,65)(H,54,64)(H,55,67)(H,56,66)(H,57,68)(H4,42,43,58)(H4,44,45,59)(H4,46,47,60)(H4,48,49,61).

What are the key properties of 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide?

Where does this data come from?

All data for 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-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).