(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

C48H68FN15O7 — CID 90663318

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCCC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIInChI=1S/C48H68FN15O7/c1-5-40(66)31-9-6-10-34(26-31)64(28(4)65)39(25-30-13-17-32(49)18-14-30)45(71)63-38(24-29-15-19-33(20-16-29)59-48(55)56)44(70)62-37(23-27(2)3)43(69)61-36(12-8-22-58-47(53)54)42(68)60-35(41(50)67)11-7-21-57-46(51)52/h6,9-10,13-20,26-27,35-39H,5,7-8,11-12,21-25H2,1-4H3,(H2,50,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyKAIYINHMJDBHNL-MQDBWYGVSA-N
MW986.17 g/mol
LogP0.11
Rot. Bonds28

About (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 90663318) has the molecular formula C48H68FN15O7 and a molecular weight of 986.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID90663318
Molecular FormulaC48H68FN15O7
Molecular Weight986.17 g/mol
Exact Mass985.54
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCCC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIInChI=1S/C48H68FN15O7/c1-5-40(66)31-9-6-10-34(26-31)64(28(4)65)39(25-30-13-17-32(49)18-14-30)45(71)63-38(24-29-15-19-33(20-16-29)59-48(55)56)44(70)62-37(23-27(2)3)43(69)61-36(12-8-22-58-47(53)54)42(68)60-35(41(50)67)11-7-21-57-46(51)52/h6,9-10,13-20,26-27,35-39H,5,7-8,11-12,21-25H2,1-4H3,(H2,50,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyKAIYINHMJDBHNL-MQDBWYGVSA-N
XLogP0.11
TPSA390.07 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.17
LogP ≤ 50.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 90663318) is (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CCC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is KAIYINHMJDBHNL-MQDBWYGVSA-N. The full InChI is InChI=1S/C48H68FN15O7/c1-5-40(66)31-9-6-10-34(26-31)64(28(4)65)39(25-30-13-17-32(49)18-14-30)45(71)63-38(24-29-15-19-33(20-16-29)59-48(55)56)44(70)62-37(23-27(2)3)43(69)61-36(12-8-22-58-47(53)54)42(68)60-35(41(50)67)11-7-21-57-46(51)52/h6,9-10,13-20,26-27,35-39H,5,7-8,11-12,21-25H2,1-4H3,(H2,50,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 986.17 g/mol, XLogP of 0.11, 28 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 90663318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).