(8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide

C68H99N13O13 — CID 158444182

About (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide

(8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide (PubChem CID 158444182) has the molecular formula C68H99N13O13 and a molecular weight of 1306.62 g/mol. Its IUPAC name is (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide.

Molecular Properties

• Compound Name: (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide
• PubChem CID: 158444182
• Molecular Formula: C68H99N13O13
• Molecular Weight: 1306.62 g/mol
• Exact Mass: 1305.75
• IUPAC Name: (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCn2cc(nn2)CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CCC(=O)[C@H](Cc2c[nH]c3ccccc23)CC1=O)[C@@H](C)O
• InChI: InChI=1S/C68H99N13O13/c1-40(2)32-53(73-44(6)84)62(90)76-58(43(5)83)65(93)74-54(34-46-20-12-11-13-21-46)64(92)78-67(7)29-16-9-10-17-31-81-38-50(79-80-81)24-19-30-68(8,66(94)75-55(39-82)63(91)72-42(4)60(88)71-41(3)59(69)87)77-61(89)47(33-45-22-18-23-45)27-28-56(85)48(36-57(67)86)35-49-37-70-52-26-15-14-25-51(49)52/h11-15,20-21,25-26,37-38,40-43,45,47-48,53-55,58,70,82-83H,9-10,16-19,22-24,27-36,39H2,1-8H3,(H2,69,87)(H,71,88)(H,72,91)(H,73,84)(H,74,93)(H,75,94)(H,76,90)(H,77,89)(H,78,92)/t41?,42-,43+,47-,48+,53-,54-,55?,58-,67+,68-/m0/s1
• InChIKey: HDELGUWZGZJQTC-IHHSDVRESA-N
• XLogP: 2.89
• TPSA: 396.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.62
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide?

The IUPAC name of (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide (CID 158444182) is (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide.

What is the SMILES notation for (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide?

The canonical SMILES for (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCn2cc(nn2)CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CCC(=O)[C@H](Cc2c[nH]c3ccccc23)CC1=O)[C@@H](C)O.

What is the InChIKey of (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide?

The InChIKey is HDELGUWZGZJQTC-IHHSDVRESA-N. The full InChI is InChI=1S/C68H99N13O13/c1-40(2)32-53(73-44(6)84)62(90)76-58(43(5)83)65(93)74-54(34-46-20-12-11-13-21-46)64(92)78-67(7)29-16-9-10-17-31-81-38-50(79-80-81)24-19-30-68(8,66(94)75-55(39-82)63(91)72-42(4)60(88)71-41(3)59(69)87)77-61(89)47(33-45-22-18-23-45)27-28-56(85)48(36-57(67)86)35-49-37-70-52-26-15-14-25-51(49)52/h11-15,20-21,25-26,37-38,40-43,45,47-48,53-55,58,70,82-83H,9-10,16-19,22-24,27-36,39H2,1-8H3,(H2,69,87)(H,71,88)(H,72,91)(H,73,84)(H,74,93)(H,75,94)(H,76,90)(H,77,89)(H,78,92)/t41?,42-,43+,47-,48+,53-,54-,55?,58-,67+,68-/m0/s1.

What are the key properties of (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide?

(8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide has a molecular weight of 1306.62 g/mol, XLogP of 2.89, 24 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11R,15S,18S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-15-(cyclobutylmethyl)-11-(1H-indol-3-ylmethyl)-8,18-dimethyl-9,12,16-trioxo-1,17,23,24-tetrazabicyclo[20.2.1]pentacosa-22(25),23-diene-18-carboxamide is sourced from PubChem (CID 158444182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).