N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide

C26H55N15O5S — CID 59411805

IUPACN-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide
SMILESCNC(=O)NC[C@H](CCCN=C(N)N)NC(=O)NC[C@H](C)NC(=O)NC[C@H](CCCN=C(N)N)NC(=O)NCC(C)NC(=O)CCS
InChIInChI=1S/C26H55N15O5S/c1-16(38-20(42)8-11-47)12-34-25(45)41-19(7-5-10-33-22(29)30)15-37-24(44)39-17(2)13-35-26(46)40-18(14-36-23(43)31-3)6-4-9-32-21(27)28/h16-19,47H,4-15H2,1-3H3,(H,38,42)(H4,27,28,32)(H4,29,30,33)(H2,31,36,43)(H2,34,41,45)(H2,35,40,46)(H2,37,39,44)/t16?,17-,18-,19-/m0/s1
InChIKeySLUPSILDSSFUGD-JGINJTNGSA-N
MW689.89 g/mol
LogP-3.13
Rot. Bonds22

About N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide

N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide (PubChem CID 59411805) has the molecular formula C26H55N15O5S and a molecular weight of 689.89 g/mol. Its IUPAC name is N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide
PubChem CID59411805
Molecular FormulaC26H55N15O5S
Molecular Weight689.89 g/mol
Exact Mass689.42
IUPAC NameN-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide
SMILESCNC(=O)NC[C@H](CCCN=C(N)N)NC(=O)NC[C@H](C)NC(=O)NC[C@H](CCCN=C(N)N)NC(=O)NCC(C)NC(=O)CCS
InChIInChI=1S/C26H55N15O5S/c1-16(38-20(42)8-11-47)12-34-25(45)41-19(7-5-10-33-22(29)30)15-37-24(44)39-17(2)13-35-26(46)40-18(14-36-23(43)31-3)6-4-9-32-21(27)28/h16-19,47H,4-15H2,1-3H3,(H,38,42)(H4,27,28,32)(H4,29,30,33)(H2,31,36,43)(H2,34,41,45)(H2,35,40,46)(H2,37,39,44)/t16?,17-,18-,19-/m0/s1
InChIKeySLUPSILDSSFUGD-JGINJTNGSA-N
XLogP-3.13
TPSA322.42 Ų
H-Bond Donors14
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.89
LogP ≤ 5-3.13
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide with MolForge

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Related Compounds

1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
CID 89084859
1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea
CID 142056383
1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea
CID 160503344
1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea
CID 87921200
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
2-[(4R)-4-(methylamino)pentyl]guanidine
CID 59032682
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 166987114
5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-methylpentanamide
CID 121419509
6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide
CID 20810110
5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide?
The IUPAC name of N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide (CID 59411805) is N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide?
The canonical SMILES for N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide is CNC(=O)NC[C@H](CCCN=C(N)N)NC(=O)NC[C@H](C)NC(=O)NC[C@H](CCCN=C(N)N)NC(=O)NCC(C)NC(=O)CCS.
What is the InChIKey of N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide?
The InChIKey is SLUPSILDSSFUGD-JGINJTNGSA-N. The full InChI is InChI=1S/C26H55N15O5S/c1-16(38-20(42)8-11-47)12-34-25(45)41-19(7-5-10-33-22(29)30)15-37-24(44)39-17(2)13-35-26(46)40-18(14-36-23(43)31-3)6-4-9-32-21(27)28/h16-19,47H,4-15H2,1-3H3,(H,38,42)(H4,27,28,32)(H4,29,30,33)(H2,31,36,43)(H2,34,41,45)(H2,35,40,46)(H2,37,39,44)/t16?,17-,18-,19-/m0/s1.
What are the key properties of N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide?
N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide has a molecular weight of 689.89 g/mol, XLogP of -3.13, 22 rotatable bonds, 14 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 59411805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).