(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide

C44H55BrN10O6 — CID 101211763

About (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide

(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide (PubChem CID 101211763) has the molecular formula C44H55BrN10O6 and a molecular weight of 899.89 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
• PubChem CID: 101211763
• Molecular Formula: C44H55BrN10O6
• Molecular Weight: 899.89 g/mol
• Exact Mass: 898.35
• IUPAC Name: (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
• SMILES: CCCCC(=O)N[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1
• InChI: InChI=1S/C44H55BrN10O6/c1-2-3-18-38(57)55-44(20-19-30-28(24-44)13-9-15-32(30)45)42(61)54-35(22-27-11-5-4-6-12-27)41(60)52-34(17-10-21-49-43(47)48)40(59)53-36(39(58)51-26-37(46)56)23-29-25-50-33-16-8-7-14-31(29)33/h4-9,11-16,25,34-36,50H,2-3,10,17-24,26H2,1H3,(H2,46,56)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,55,57)(H4,47,48,49)/t34-,35+,36-,44-/m0/s1
• InChIKey: WVBIKKISLVDOOW-UUCDGVECSA-N
• XLogP: 2.06
• TPSA: 268.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.89
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide (CID 101211763) is (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide is CCCCC(=O)N[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1.

What is the InChIKey of (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?

The InChIKey is WVBIKKISLVDOOW-UUCDGVECSA-N. The full InChI is InChI=1S/C44H55BrN10O6/c1-2-3-18-38(57)55-44(20-19-30-28(24-44)13-9-15-32(30)45)42(61)54-35(22-27-11-5-4-6-12-27)41(60)52-34(17-10-21-49-43(47)48)40(59)53-36(39(58)51-26-37(46)56)23-29-25-50-33-16-8-7-14-31(29)33/h4-9,11-16,25,34-36,50H,2-3,10,17-24,26H2,1H3,(H2,46,56)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,55,57)(H4,47,48,49)/t34-,35+,36-,44-/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?

(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide has a molecular weight of 899.89 g/mol, XLogP of 2.06, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide is sourced from PubChem (CID 101211763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).