1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

C44H68N14O4S2 — CID 11320532

IUPAC1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CCCN=C(N)N)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1
InChIInChI=1S/C44H68N14O4S2/c1-43(2,3)27-21-31(35(63-18-14-45)33(23-27)57-39(61)29(47)12-8-16-53-41(49)50)55-37(59)25-10-7-11-26(20-25)38(60)56-32-22-28(44(4,5)6)24-34(36(32)64-19-15-46)58-40(62)30(48)13-9-17-54-42(51)52/h7,10-11,20-24,29-30H,8-9,12-19,45-48H2,1-6H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,49,50,53)(H4,51,52,54)/t29-,30-/m0/s1
InChIKeyDRIDDYSTXBANQB-KYJUHHDHSA-N
MW921.26 g/mol
LogP3.53
Rot. Bonds22

About 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (PubChem CID 11320532) has the molecular formula C44H68N14O4S2 and a molecular weight of 921.26 g/mol. Its IUPAC name is 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
PubChem CID11320532
Molecular FormulaC44H68N14O4S2
Molecular Weight921.26 g/mol
Exact Mass920.50
IUPAC Name1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CCCN=C(N)N)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1
InChIInChI=1S/C44H68N14O4S2/c1-43(2,3)27-21-31(35(63-18-14-45)33(23-27)57-39(61)29(47)12-8-16-53-41(49)50)55-37(59)25-10-7-11-26(20-25)38(60)56-32-22-28(44(4,5)6)24-34(36(32)64-19-15-46)58-40(62)30(48)13-9-17-54-42(51)52/h7,10-11,20-24,29-30H,8-9,12-19,45-48H2,1-6H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,49,50,53)(H4,51,52,54)/t29-,30-/m0/s1
InChIKeyDRIDDYSTXBANQB-KYJUHHDHSA-N
XLogP3.53
TPSA349.28 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.26
LogP ≤ 53.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (CID 11320532) is 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CCCN=C(N)N)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1.
What is the InChIKey of 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is DRIDDYSTXBANQB-KYJUHHDHSA-N. The full InChI is InChI=1S/C44H68N14O4S2/c1-43(2,3)27-21-31(35(63-18-14-45)33(23-27)57-39(61)29(47)12-8-16-53-41(49)50)55-37(59)25-10-7-11-26(20-25)38(60)56-32-22-28(44(4,5)6)24-34(36(32)64-19-15-46)58-40(62)30(48)13-9-17-54-42(51)52/h7,10-11,20-24,29-30H,8-9,12-19,45-48H2,1-6H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,49,50,53)(H4,51,52,54)/t29-,30-/m0/s1.
What are the key properties of 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 921.26 g/mol, XLogP of 3.53, 22 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11320532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).