1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide

C49H79N23O6S2 — CID 159147968

IUPAC1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide
SMILESC/C(N)=N\CCC[C@@H](N)C(=O)Nc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(NC(=O)[C@H](N)CCCN=C(N)N)c3SCCN=C(N)N)c(OCCCCN=C(N)N)cc2OCCCCN=C(N)N)c1SCCN=C(N)N
InChIInChI=1S/C49H79N23O6S2/c1-28(50)63-18-8-10-31(51)43(75)71-35-14-6-12-33(39(35)79-24-20-67-48(59)60)69-41(73)29-26-30(38(78-23-5-3-17-65-46(55)56)27-37(29)77-22-4-2-16-64-45(53)54)42(74)70-34-13-7-15-36(40(34)80-25-21-68-49(61)62)72-44(76)32(52)11-9-19-66-47(57)58/h6-7,12-15,26-27,31-32H,2-5,8-11,16-25,51-52H2,1H3,(H2,50,63)(H,69,73)(H,70,74)(H,71,75)(H,72,76)(H4,53,54,64)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)/t31-,32-/m1/s1
InChIKeyQRMOTKKSVYFMCS-ROJLCIKYSA-N
MW1150.46 g/mol
LogP-0.47
Rot. Bonds36

About 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide

1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide (PubChem CID 159147968) has the molecular formula C49H79N23O6S2 and a molecular weight of 1150.46 g/mol. Its IUPAC name is 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide
PubChem CID159147968
Molecular FormulaC49H79N23O6S2
Molecular Weight1150.46 g/mol
Exact Mass1149.60
IUPAC Name1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide
SMILESC/C(N)=N\CCC[C@@H](N)C(=O)Nc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(NC(=O)[C@H](N)CCCN=C(N)N)c3SCCN=C(N)N)c(OCCCCN=C(N)N)cc2OCCCCN=C(N)N)c1SCCN=C(N)N
InChIInChI=1S/C49H79N23O6S2/c1-28(50)63-18-8-10-31(51)43(75)71-35-14-6-12-33(39(35)79-24-20-67-48(59)60)69-41(73)29-26-30(38(78-23-5-3-17-65-46(55)56)27-37(29)77-22-4-2-16-64-45(53)54)42(74)70-34-13-7-15-36(40(34)80-25-21-68-49(61)62)72-44(76)32(52)11-9-19-66-47(57)58/h6-7,12-15,26-27,31-32H,2-5,8-11,16-25,51-52H2,1H3,(H2,50,63)(H,69,73)(H,70,74)(H,71,75)(H,72,76)(H4,53,54,64)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)/t31-,32-/m1/s1
InChIKeyQRMOTKKSVYFMCS-ROJLCIKYSA-N
XLogP-0.47
TPSA547.28 Ų
H-Bond Donors17
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.46
LogP ≤ 5-0.47
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1016

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'}

Analyze 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide
CID 11600472
1-N-[3-amino-2-[2-(1-aminoethenylamino)ethylsulfanyl]phenyl]-3-N-[3-amino-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[2-(diaminomethylideneamino)ethoxy]benzene-1,3-dicarboxamide;1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;3-N-[3-amino-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)-1-N-[2-(2-aminoethylsulfanyl)-3-methylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-acetamido-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-(2-aminoethoxy)benzene-1,3-dicarboxamide;4,6-bis(2-aminoethoxy)-3-N-[3-[3-(1-aminoethylideneamino)propylcarbamoylamino]-2-(2-aminoethylsulfanyl)phenyl]-1-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;methane
CID 161330048
3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide
CID 58732273
N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
CID 121371677
4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
CID 158819107
1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
CID 160922621
2-amino-5-(diaminomethylideneamino)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 18473219
4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 44632622
3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide
CID 89215303
2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide
CID 123306640
5-(1-aminoethylideneamino)-N-[2-(2-aminoethylsulfanyl)-3-[[2-(2-aminoethylsulfanyl)-3-[[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]pentanamide;5-(1-aminoethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide;1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-3-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide;4,6-bis(2-aminoethoxy)-1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-3-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 161382936
5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-ethoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methoxybenzamide
CID 89215313

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide (CID 159147968) is 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide is C/C(N)=N\CCC[C@@H](N)C(=O)Nc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(NC(=O)[C@H](N)CCCN=C(N)N)c3SCCN=C(N)N)c(OCCCCN=C(N)N)cc2OCCCCN=C(N)N)c1SCCN=C(N)N.
What is the InChIKey of 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide?
The InChIKey is QRMOTKKSVYFMCS-ROJLCIKYSA-N. The full InChI is InChI=1S/C49H79N23O6S2/c1-28(50)63-18-8-10-31(51)43(75)71-35-14-6-12-33(39(35)79-24-20-67-48(59)60)69-41(73)29-26-30(38(78-23-5-3-17-65-46(55)56)27-37(29)77-22-4-2-16-64-45(53)54)42(74)70-34-13-7-15-36(40(34)80-25-21-68-49(61)62)72-44(76)32(52)11-9-19-66-47(57)58/h6-7,12-15,26-27,31-32H,2-5,8-11,16-25,51-52H2,1H3,(H2,50,63)(H,69,73)(H,70,74)(H,71,75)(H,72,76)(H4,53,54,64)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)/t31-,32-/m1/s1.
What are the key properties of 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide?
1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide has a molecular weight of 1150.46 g/mol, XLogP of -0.47, 36 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 159147968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).