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

C29H51N13O5 — CID 70690464

IUPACphenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-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)NCCCN=C(N)N
InChIInChI=1S/C29H51N13O5/c1-18(2)23(26(46)41-21(12-7-14-38-28(32)33)24(44)36-15-8-16-39-29(34)35)42-25(45)20(11-6-13-37-27(30)31)40-17-22(43)47-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,23,40H,6-8,11-17H2,1-2H3,(H,36,44)(H,41,46)(H,42,45)(H4,30,31,37)(H4,32,33,38)(H4,34,35,39)/t20-,21-,23-/m0/s1
InChIKeyDSRKAPJWEGZNMZ-FUDKSRODSA-N
MW661.81 g/mol
LogP-2.94
Rot. Bonds22

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

phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate (PubChem CID 70690464) has the molecular formula C29H51N13O5 and a molecular weight of 661.81 g/mol. Its IUPAC name is phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate.

Molecular Properties

Compound Namephenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
PubChem CID70690464
Molecular FormulaC29H51N13O5
Molecular Weight661.81 g/mol
Exact Mass661.41
IUPAC Namephenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-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)NCCCN=C(N)N
InChIInChI=1S/C29H51N13O5/c1-18(2)23(26(46)41-21(12-7-14-38-28(32)33)24(44)36-15-8-16-39-29(34)35)42-25(45)20(11-6-13-37-27(30)31)40-17-22(43)47-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,23,40H,6-8,11-17H2,1-2H3,(H,36,44)(H,41,46)(H,42,45)(H4,30,31,37)(H4,32,33,38)(H4,34,35,39)/t20-,21-,23-/m0/s1
InChIKeyDSRKAPJWEGZNMZ-FUDKSRODSA-N
XLogP-2.94
TPSA318.83 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 5-2.94
H-Bond Donors ≤ 510
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)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?
The IUPAC name of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate (CID 70690464) is phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate.
What is the SMILES notation for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?
The canonical SMILES for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-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)NCCCN=C(N)N.
What is the InChIKey of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?
The InChIKey is DSRKAPJWEGZNMZ-FUDKSRODSA-N. The full InChI is InChI=1S/C29H51N13O5/c1-18(2)23(26(46)41-21(12-7-14-38-28(32)33)24(44)36-15-8-16-39-29(34)35)42-25(45)20(11-6-13-37-27(30)31)40-17-22(43)47-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,23,40H,6-8,11-17H2,1-2H3,(H,36,44)(H,41,46)(H,42,45)(H4,30,31,37)(H4,32,33,38)(H4,34,35,39)/t20-,21-,23-/m0/s1.
What are the key properties of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?
phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate has a molecular weight of 661.81 g/mol, XLogP of -2.94, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate is sourced from PubChem (CID 70690464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).