phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate

C29H51N11O5 — CID 70684174

IUPACphenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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)NCCCCN
InChIInChI=1S/C29H51N11O5/c1-19(2)24(27(44)39-22(13-9-17-37-29(33)34)25(42)35-15-7-6-14-30)40-26(43)21(12-8-16-36-28(31)32)38-18-23(41)45-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24,38H,6-9,12-18,30H2,1-2H3,(H,35,42)(H,39,44)(H,40,43)(H4,31,32,36)(H4,33,34,37)/t21-,22-,24-/m0/s1
InChIKeyOBPMVMIJKKGWAB-FIXSFTCYSA-N
MW633.80 g/mol
LogP-1.86
Rot. Bonds22

About phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (PubChem CID 70684174) has the molecular formula C29H51N11O5 and a molecular weight of 633.80 g/mol. Its IUPAC name is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
PubChem CID70684174
Molecular FormulaC29H51N11O5
Molecular Weight633.80 g/mol
Exact Mass633.41
IUPAC Namephenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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)NCCCCN
InChIInChI=1S/C29H51N11O5/c1-19(2)24(27(44)39-22(13-9-17-37-29(33)34)25(42)35-15-7-6-14-30)40-26(43)21(12-8-16-36-28(31)32)38-18-23(41)45-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24,38H,6-9,12-18,30H2,1-2H3,(H,35,42)(H,39,44)(H,40,43)(H4,31,32,36)(H4,33,34,37)/t21-,22-,24-/m0/s1
InChIKeyOBPMVMIJKKGWAB-FIXSFTCYSA-N
XLogP-1.86
TPSA280.45 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 5-1.86
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'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate (CID 70684174) is phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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-(4-aminobutylamino)-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-(4-aminobutylamino)-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)NCCCCN.
What is the InChIKey of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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 OBPMVMIJKKGWAB-FIXSFTCYSA-N. The full InChI is InChI=1S/C29H51N11O5/c1-19(2)24(27(44)39-22(13-9-17-37-29(33)34)25(42)35-15-7-6-14-30)40-26(43)21(12-8-16-36-28(31)32)38-18-23(41)45-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24,38H,6-9,12-18,30H2,1-2H3,(H,35,42)(H,39,44)(H,40,43)(H4,31,32,36)(H4,33,34,37)/t21-,22-,24-/m0/s1.
What are the key properties of phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-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-(4-aminobutylamino)-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 633.80 g/mol, XLogP of -1.86, 22 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-(4-aminobutylamino)-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 70684174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).