N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide

C55H73ClN12O8 — CID 142117778

About N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide

N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide (PubChem CID 142117778) has the molecular formula C55H73ClN12O8 and a molecular weight of 1065.72 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide
• PubChem CID: 142117778
• Molecular Formula: C55H73ClN12O8
• Molecular Weight: 1065.72 g/mol
• Exact Mass: 1064.54
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide
• SMILES: CCCCC(=O)N[C@@H](CC(C)=O)C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2(C(=O)NC(CCCCNC)C(N)=O)CC2c2c[nH]c3ccccc23)CCc2c(Cl)cccc2C1
• InChI: InChI=1S/C55H73ClN12O8/c1-4-5-23-46(70)63-44(28-33(2)69)50(74)67-54(25-24-36-35(30-54)17-13-19-40(36)56)51(75)66-45(29-34-15-7-6-8-16-34)48(72)64-43(22-14-27-61-53(58)59)49(73)68-55(52(76)65-42(47(57)71)21-11-12-26-60-3)31-39(55)38-32-62-41-20-10-9-18-37(38)41/h6-10,13,15-20,32,39,42-45,60,62H,4-5,11-12,14,21-31H2,1-3H3,(H2,57,71)(H,63,70)(H,64,72)(H,65,76)(H,66,75)(H,67,74)(H,68,73)(H4,58,59,61)/t39?,42?,43-,44-,45+,54?,55?/m0/s1
• InChIKey: LVQNGLOATHNWHT-QDMNFVHRSA-N
• XLogP: 2.49
• TPSA: 326.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.72
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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 N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide (CID 142117778) is N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide is CCCCC(=O)N[C@@H](CC(C)=O)C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2(C(=O)NC(CCCCNC)C(N)=O)CC2c2c[nH]c3ccccc23)CCc2c(Cl)cccc2C1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide?

The InChIKey is LVQNGLOATHNWHT-QDMNFVHRSA-N. The full InChI is InChI=1S/C55H73ClN12O8/c1-4-5-23-46(70)63-44(28-33(2)69)50(74)67-54(25-24-36-35(30-54)17-13-19-40(36)56)51(75)66-45(29-34-15-7-6-8-16-34)48(72)64-43(22-14-27-61-53(58)59)49(73)68-55(52(76)65-42(47(57)71)21-11-12-26-60-3)31-39(55)38-32-62-41-20-10-9-18-37(38)41/h6-10,13,15-20,32,39,42-45,60,62H,4-5,11-12,14,21-31H2,1-3H3,(H2,57,71)(H,63,70)(H,64,72)(H,65,76)(H,66,75)(H,67,74)(H,68,73)(H4,58,59,61)/t39?,42?,43-,44-,45+,54?,55?/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide?

N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide has a molecular weight of 1065.72 g/mol, XLogP of 2.49, 29 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[1-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-(1H-indol-3-yl)cyclopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-2-[[(2S)-4-oxo-2-(pentanoylamino)pentanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carboxamide is sourced from PubChem (CID 142117778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).