3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid

C71H104N12O16 — CID 158472244

About 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid

3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid (PubChem CID 158472244) has the molecular formula C71H104N12O16 and a molecular weight of 1381.68 g/mol. Its IUPAC name is 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid
• PubChem CID: 158472244
• Molecular Formula: C71H104N12O16
• Molecular Weight: 1381.68 g/mol
• Exact Mass: 1380.77
• IUPAC Name: 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid
• SMILES: CC(=O)C[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C71H104N12O16/c1-40(2)35-49-27-31-57(86)55(37-50-39-73-53-24-20-19-23-52(50)53)80-67(97)56(36-48-25-28-51(85)29-26-48)81-66(96)54(30-32-58(87)88)82-68(98)70(10,38-41(3)84)33-21-17-15-13-12-14-16-18-22-34-71(11,83-65(49)95)69(99)79-47(9)64(94)78-46(8)63(93)77-45(7)62(92)76-44(6)61(91)75-43(5)60(90)74-42(4)59(72)89/h14,16,19-20,23-26,28-29,39-40,42-47,49,54-56,73,85H,12-13,15,17-18,21-22,27,30-38H2,1-11H3,(H2,72,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,99)(H,80,97)(H,81,96)(H,82,98)(H,83,95)(H,87,88)/b16-14+/t42-,43?,44-,45?,46-,47?,49-,54-,55-,56?,70-,71-/m0/s1
• InChIKey: VXQMCCJHBNITRY-BAEJSPSISA-N
• XLogP: 3.44
• TPSA: 441.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid (CID 158472244) is 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid is CC(=O)C[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

The InChIKey is VXQMCCJHBNITRY-BAEJSPSISA-N. The full InChI is InChI=1S/C71H104N12O16/c1-40(2)35-49-27-31-57(86)55(37-50-39-73-53-24-20-19-23-52(50)53)80-67(97)56(36-48-25-28-51(85)29-26-48)81-66(96)54(30-32-58(87)88)82-68(98)70(10,38-41(3)84)33-21-17-15-13-12-14-16-18-22-34-71(11,83-65(49)95)69(99)79-47(9)64(94)78-46(8)63(93)77-45(7)62(92)76-44(6)61(91)75-43(5)60(90)74-42(4)59(72)89/h14,16,19-20,23-26,28-29,39-40,42-47,49,54-56,73,85H,12-13,15,17-18,21-22,27,30-38H2,1-11H3,(H2,72,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,99)(H,80,97)(H,81,96)(H,82,98)(H,83,95)(H,87,88)/b16-14+/t42-,43?,44-,45?,46-,47?,49-,54-,55-,56?,70-,71-/m0/s1.

What are the key properties of 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid has a molecular weight of 1381.68 g/mol, XLogP of 3.44, 24 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid is sourced from PubChem (CID 158472244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).