phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate

C30H53N11O5 — CID 70694663

IUPACphenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
SMILESCC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCN
InChIInChI=1S/C30H53N11O5/c1-20(2)25(28(45)40-23(14-10-18-38-30(34)35)26(43)36-16-8-4-7-15-31)41-27(44)22(13-9-17-37-29(32)33)39-19-24(42)46-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-23,25,39H,4,7-10,13-19,31H2,1-2H3,(H,36,43)(H,40,45)(H,41,44)(H4,32,33,37)(H4,34,35,38)/t22-,23-,25-/m0/s1
InChIKeyWSHXKBCPTDSUDB-LSQMVHIFSA-N
MW647.83 g/mol
LogP-1.47
Rot. Bonds23

About phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate

phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (PubChem CID 70694663) has the molecular formula C30H53N11O5 and a molecular weight of 647.83 g/mol. Its IUPAC name is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate.

Molecular Properties

Compound Namephenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
PubChem CID70694663
Molecular FormulaC30H53N11O5
Molecular Weight647.83 g/mol
Exact Mass647.42
IUPAC Namephenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
SMILESCC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCN
InChIInChI=1S/C30H53N11O5/c1-20(2)25(28(45)40-23(14-10-18-38-30(34)35)26(43)36-16-8-4-7-15-31)41-27(44)22(13-9-17-37-29(32)33)39-19-24(42)46-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-23,25,39H,4,7-10,13-19,31H2,1-2H3,(H,36,43)(H,40,45)(H,41,44)(H4,32,33,37)(H4,34,35,38)/t22-,23-,25-/m0/s1
InChIKeyWSHXKBCPTDSUDB-LSQMVHIFSA-N
XLogP-1.47
TPSA280.45 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 5-1.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
The IUPAC name of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (CID 70694663) is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate.
What is the SMILES notation for phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
The canonical SMILES for phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCN.
What is the InChIKey of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
The InChIKey is WSHXKBCPTDSUDB-LSQMVHIFSA-N. The full InChI is InChI=1S/C30H53N11O5/c1-20(2)25(28(45)40-23(14-10-18-38-30(34)35)26(43)36-16-8-4-7-15-31)41-27(44)22(13-9-17-37-29(32)33)39-19-24(42)46-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-23,25,39H,4,7-10,13-19,31H2,1-2H3,(H,36,43)(H,40,45)(H,41,44)(H4,32,33,37)(H4,34,35,38)/t22-,23-,25-/m0/s1.
What are the key properties of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate?
phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate has a molecular weight of 647.83 g/mol, XLogP of -1.47, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate is sourced from PubChem (CID 70694663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).