(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide

C62H78N16O9 — CID 5492666

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide (PubChem CID 5492666) has the molecular formula C62H78N16O9 and a molecular weight of 1191.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide
• PubChem CID: 5492666
• Molecular Formula: C62H78N16O9
• Molecular Weight: 1191.41 g/mol
• Exact Mass: 1190.61
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide
• SMILES: CC(C)CC(CN1Cc2[nH]c3ccccc3c2CC1C(N)=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(C)C
• InChI: InChI=1S/C62H78N16O9/c1-32(2)20-37(29-78-30-51-42(24-52(78)56(64)81)40-14-8-11-17-45(40)73-51)71-49(22-36-26-65-31-69-36)61(86)76-54(80)28-68-62(87)55(33(3)4)77-57(82)34(5)70-60(85)48(21-35-25-66-43-15-9-6-12-38(35)43)75-58(83)46(18-19-53(63)79)74-59(84)47-23-41-39-13-7-10-16-44(39)72-50(41)27-67-47/h6-17,25-26,31-34,37,46-49,52,55,66-67,71-73H,18-24,27-30H2,1-5H3,(H2,63,79)(H2,64,81)(H,65,69)(H,68,87)(H,70,85)(H,74,84)(H,75,83)(H,77,82)(H,76,80,86)/t34-,37?,46-,47?,48-,49-,52?,55-/m0/s1
• InChIKey: UTQOEYKHLSITGO-KETCIOGWSA-N
• XLogP: 1.28
• TPSA: 381.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.41
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide (CID 5492666) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide is CC(C)CC(CN1Cc2[nH]c3ccccc3c2CC1C(N)=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide?

The InChIKey is UTQOEYKHLSITGO-KETCIOGWSA-N. The full InChI is InChI=1S/C62H78N16O9/c1-32(2)20-37(29-78-30-51-42(24-52(78)56(64)81)40-14-8-11-17-45(40)73-51)71-49(22-36-26-65-31-69-36)61(86)76-54(80)28-68-62(87)55(33(3)4)77-57(82)34(5)70-60(85)48(21-35-25-66-43-15-9-6-12-38(35)43)75-58(83)46(18-19-53(63)79)74-59(84)47-23-41-39-13-7-10-16-44(39)72-50(41)27-67-47/h6-17,25-26,31-34,37,46-49,52,55,66-67,71-73H,18-24,27-30H2,1-5H3,(H2,63,79)(H2,64,81)(H,65,69)(H,68,87)(H,70,85)(H,74,84)(H,75,83)(H,77,82)(H,76,80,86)/t34-,37?,46-,47?,48-,49-,52?,55-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide has a molecular weight of 1191.41 g/mol, XLogP of 1.28, 27 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-2-[[1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)pentanediamide is sourced from PubChem (CID 5492666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).