1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea

C23H51N15O4 — CID 89084859

IUPAC1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
SMILESCNC(CCCN=C(N)N)CNC(=O)N[C@@H](C)CNC(=O)NC(CCCN=C(N)N)CNC(=O)N[C@@H](C)CNC(N)=O
InChIInChI=1S/C23H51N15O4/c1-14(10-32-20(28)39)36-22(41)35-13-17(7-5-9-31-19(26)27)38-23(42)33-11-15(2)37-21(40)34-12-16(29-3)6-4-8-30-18(24)25/h14-17,29H,4-13H2,1-3H3,(H4,24,25,30)(H4,26,27,31)(H3,28,32,39)(H2,33,38,42)(H2,34,37,40)(H2,35,36,41)/t14-,15-,16?,17?/m0/s1
InChIKeySUJVIJDJPPTCRC-JUVOFCAFSA-N
MW601.76 g/mol
LogP-3.61
Rot. Bonds20

About 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea

1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea (PubChem CID 89084859) has the molecular formula C23H51N15O4 and a molecular weight of 601.76 g/mol. Its IUPAC name is 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
PubChem CID89084859
Molecular FormulaC23H51N15O4
Molecular Weight601.76 g/mol
Exact Mass601.42
IUPAC Name1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
SMILESCNC(CCCN=C(N)N)CNC(=O)N[C@@H](C)CNC(=O)NC(CCCN=C(N)N)CNC(=O)N[C@@H](C)CNC(N)=O
InChIInChI=1S/C23H51N15O4/c1-14(10-32-20(28)39)36-22(41)35-13-17(7-5-9-31-19(26)27)38-23(42)33-11-15(2)37-21(40)34-12-16(29-3)6-4-8-30-18(24)25/h14-17,29H,4-13H2,1-3H3,(H4,24,25,30)(H4,26,27,31)(H3,28,32,39)(H2,33,38,42)(H2,34,37,40)(H2,35,36,41)/t14-,15-,16?,17?/m0/s1
InChIKeySUJVIJDJPPTCRC-JUVOFCAFSA-N
XLogP-3.61
TPSA319.34 Ų
H-Bond Donors13
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 5-3.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 107

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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Related Compounds

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
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
2-[(4R)-4-(methylamino)hexyl]guanidine
CID 134462565
2-[(4R)-4-(methylamino)pentyl]guanidine
CID 59032682
1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea
CID 59411799
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
The IUPAC name of 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) is 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea.
What is the SMILES notation for 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
The canonical SMILES for 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea is CNC(CCCN=C(N)N)CNC(=O)N[C@@H](C)CNC(=O)NC(CCCN=C(N)N)CNC(=O)N[C@@H](C)CNC(N)=O.
What is the InChIKey of 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
The InChIKey is SUJVIJDJPPTCRC-JUVOFCAFSA-N. The full InChI is InChI=1S/C23H51N15O4/c1-14(10-32-20(28)39)36-22(41)35-13-17(7-5-9-31-19(26)27)38-23(42)33-11-15(2)37-21(40)34-12-16(29-3)6-4-8-30-18(24)25/h14-17,29H,4-13H2,1-3H3,(H4,24,25,30)(H4,26,27,31)(H3,28,32,39)(H2,33,38,42)(H2,34,37,40)(H2,35,36,41)/t14-,15-,16?,17?/m0/s1.
What are the key properties of 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea has a molecular weight of 601.76 g/mol, XLogP of -3.61, 20 rotatable bonds, 13 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea is sourced from PubChem (CID 89084859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).