(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

C26H44N12O4 — CID 70686317

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)cc1
InChIInChI=1S/C26H44N12O4/c1-14(2)20(38-23(41)18(35-15(3)39)6-4-12-33-25(29)30)24(42)37-19(7-5-13-34-26(31)32)22(40)36-17-10-8-16(9-11-17)21(27)28/h8-11,14,18-20H,4-7,12-13H2,1-3H3,(H3,27,28)(H,35,39)(H,36,40)(H,37,42)(H,38,41)(H4,29,30,33)(H4,31,32,34)/t18-,19-,20-/m0/s1
InChIKeyZYTBYKTVYKEQNC-UFYCRDLUSA-N
MW588.72 g/mol
LogP-1.85
Rot. Bonds17

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 70686317) has the molecular formula C26H44N12O4 and a molecular weight of 588.72 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID70686317
Molecular FormulaC26H44N12O4
Molecular Weight588.72 g/mol
Exact Mass588.36
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)cc1
InChIInChI=1S/C26H44N12O4/c1-14(2)20(38-23(41)18(35-15(3)39)6-4-12-33-25(29)30)24(42)37-19(7-5-13-34-26(31)32)22(40)36-17-10-8-16(9-11-17)21(27)28/h8-11,14,18-20H,4-7,12-13H2,1-3H3,(H3,27,28)(H,35,39)(H,36,40)(H,37,42)(H,38,41)(H4,29,30,33)(H4,31,32,34)/t18-,19-,20-/m0/s1
InChIKeyZYTBYKTVYKEQNC-UFYCRDLUSA-N
XLogP-1.85
TPSA295.07 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 5-1.85
H-Bond Donors ≤ 510
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

Ac-LLLLRVK-Amba
CID 75593419
H-Arg-Arg-Arg-Val-Arg-NHBn(4-amidino)
CID 132281929
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71735825
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71735826
(S)-2-acetamido-N-((S)-1-((S)-1-(4-carbamimidoylbenzylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-5-guanidinopentanamide
CID 45486357
Ac-Lys-Leu-Leu-Leu-Arg-Val-Lys-NHBn(4-amidino)
CID 137631479
Ac-Leu-Leu-Leu-Lys-Arg-Val-Lys-NHBn(4-amidino)
CID 137634404
Ac-Leu-Leu-Arg-Leu-Arg-Val-Lys-NHBn(4-amidino)
CID 137639688
Ac-Leu-Arg-Leu-Leu-Arg-Val-Lys-NHBn(4-amidino)
CID 137642172
Ac-Leu-Leu-Leu-Arg-Arg-Val-Lys-NHBn(4-amidino)
CID 137642806
Ac-Arg-Leu-Leu-Leu-Arg-Val-Lys-NHBn(4-amidino)
CID 137657514
Ac-Leu-Lys-Leu-Leu-Arg-Val-Lys-NHBn(4-amidino)
CID 137659359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 70686317) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is ZYTBYKTVYKEQNC-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H44N12O4/c1-14(2)20(38-23(41)18(35-15(3)39)6-4-12-33-25(29)30)24(42)37-19(7-5-13-34-26(31)32)22(40)36-17-10-8-16(9-11-17)21(27)28/h8-11,14,18-20H,4-7,12-13H2,1-3H3,(H3,27,28)(H,35,39)(H,36,40)(H,37,42)(H,38,41)(H4,29,30,33)(H4,31,32,34)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 588.72 g/mol, XLogP of -1.85, 17 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 70686317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).