(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide

C41H48N10O4S — CID 118720349

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C41H48N10O4S/c1-23(2)18-28(42)37(53)49-33(19-24-21-46-29-12-5-3-10-26(24)29)39(55)50-34(20-25-22-47-30-13-6-4-11-27(25)30)38(54)48-32(15-9-17-45-41(43)44)36(52)40-51-31-14-7-8-16-35(31)56-40/h3-8,10-14,16,21-23,28,32-34,46-47H,9,15,17-20,42H2,1-2H3,(H,48,54)(H,49,53)(H,50,55)(H4,43,44,45)/t28-,32-,33-,34-/m0/s1
InChIKeyVJPPADPJUXWEMC-MTZHBSBLSA-N
MW776.97 g/mol
LogP3.81
Rot. Bonds18

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 118720349) has the molecular formula C41H48N10O4S and a molecular weight of 776.97 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
PubChem CID118720349
Molecular FormulaC41H48N10O4S
Molecular Weight776.97 g/mol
Exact Mass776.36
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C41H48N10O4S/c1-23(2)18-28(42)37(53)49-33(19-24-21-46-29-12-5-3-10-26(24)29)39(55)50-34(20-25-22-47-30-13-6-4-11-27(25)30)38(54)48-32(15-9-17-45-41(43)44)36(52)40-51-31-14-7-8-16-35(31)56-40/h3-8,10-14,16,21-23,28,32-34,46-47H,9,15,17-20,42H2,1-2H3,(H,48,54)(H,49,53)(H,50,55)(H4,43,44,45)/t28-,32-,33-,34-/m0/s1
InChIKeyVJPPADPJUXWEMC-MTZHBSBLSA-N
XLogP3.81
TPSA239.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 53.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide (CID 118720349) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is VJPPADPJUXWEMC-MTZHBSBLSA-N. The full InChI is InChI=1S/C41H48N10O4S/c1-23(2)18-28(42)37(53)49-33(19-24-21-46-29-12-5-3-10-26(24)29)39(55)50-34(20-25-22-47-30-13-6-4-11-27(25)30)38(54)48-32(15-9-17-45-41(43)44)36(52)40-51-31-14-7-8-16-35(31)56-40/h3-8,10-14,16,21-23,28,32-34,46-47H,9,15,17-20,42H2,1-2H3,(H,48,54)(H,49,53)(H,50,55)(H4,43,44,45)/t28-,32-,33-,34-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 776.97 g/mol, XLogP of 3.81, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 118720349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).