(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C62H84N12O11 — CID 170377373

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 170377373) has the molecular formula C62H84N12O11 and a molecular weight of 1173.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 170377373
• Molecular Formula: C62H84N12O11
• Molecular Weight: 1173.43 g/mol
• Exact Mass: 1172.64
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• SMILES: Cc1ccc(NC(=O)COCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2ccc[nH]2)C(=O)NC(CC(C)C)CC(C)C)C(C)C)cc1
• InChI: InChI=1S/C62H84N12O11/c1-36(2)27-45(28-37(3)4)69-60(82)51(31-44-17-14-26-64-44)70-53(76)33-66-62(84)56(38(5)6)74-57(79)40(8)67-59(81)50(30-42-32-65-47-19-13-12-18-46(42)47)73-58(80)48(24-25-52(63)75)72-61(83)49(29-41-15-10-9-11-16-41)71-55(78)35-85-34-54(77)68-43-22-20-39(7)21-23-43/h9-23,26,32,36-38,40,45,48-51,56,64-65H,24-25,27-31,33-35H2,1-8H3,(H2,63,75)(H,66,84)(H,67,81)(H,68,77)(H,69,82)(H,70,76)(H,71,78)(H,72,83)(H,73,80)(H,74,79)/t40-,48-,49+,50-,51-,56-/m0/s1
• InChIKey: OEBNYPDZFRWMIM-YTFDPJFFSA-N
• XLogP: 3.03
• TPSA: 345.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.43
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 170377373) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide is Cc1ccc(NC(=O)COCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2ccc[nH]2)C(=O)NC(CC(C)C)CC(C)C)C(C)C)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The InChIKey is OEBNYPDZFRWMIM-YTFDPJFFSA-N. The full InChI is InChI=1S/C62H84N12O11/c1-36(2)27-45(28-37(3)4)69-60(82)51(31-44-17-14-26-64-44)70-53(76)33-66-62(84)56(38(5)6)74-57(79)40(8)67-59(81)50(30-42-32-65-47-19-13-12-18-46(42)47)73-58(80)48(24-25-52(63)75)72-61(83)49(29-41-15-10-9-11-16-41)71-55(78)35-85-34-54(77)68-43-22-20-39(7)21-23-43/h9-23,26,32,36-38,40,45,48-51,56,64-65H,24-25,27-31,33-35H2,1-8H3,(H2,63,75)(H,66,84)(H,67,81)(H,68,77)(H,69,82)(H,70,76)(H,71,78)(H,72,83)(H,73,80)(H,74,79)/t40-,48-,49+,50-,51-,56-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 1173.43 g/mol, XLogP of 3.03, 34 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxo-3-(1H-pyrrol-2-yl)propan-2-yl]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-[[(2R)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 170377373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).