(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C72H94N14O8 — CID 177390864

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(CCN)[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CCN
InChIInChI=1S/C72H94N14O8/c1-41(2)29-57-65(87)83-61(35-47-39-77-55-23-15-11-19-51(47)55)71(93)85(27-25-73)64(32-44(7)8)70(92)82-60(34-46-38-76-54-22-14-10-18-50(46)54)68(90)80-58(30-42(3)4)66(88)84-62(36-48-40-78-56-24-16-12-20-52(48)56)72(94)86(28-26-74)63(31-43(5)6)69(91)81-59(67(89)79-57)33-45-37-75-53-21-13-9-17-49(45)53/h9-24,37-44,57-64,75-78H,25-36,73-74H2,1-8H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t57-,58-,59+,60+,61+,62+,63-,64-/m1/s1
InChIKeyDZUKSAZWDCXXCW-KFNXKTQTSA-N
MW1283.63 g/mol
LogP6.30
Rot. Bonds20

About (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 177390864) has the molecular formula C72H94N14O8 and a molecular weight of 1283.63 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID177390864
Molecular FormulaC72H94N14O8
Molecular Weight1283.63 g/mol
Exact Mass1282.74
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(CCN)[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CCN
InChIInChI=1S/C72H94N14O8/c1-41(2)29-57-65(87)83-61(35-47-39-77-55-23-15-11-19-51(47)55)71(93)85(27-25-73)64(32-44(7)8)70(92)82-60(34-46-38-76-54-22-14-10-18-50(46)54)68(90)80-58(30-42(3)4)66(88)84-62(36-48-40-78-56-24-16-12-20-52(48)56)72(94)86(28-26-74)63(31-43(5)6)69(91)81-59(67(89)79-57)33-45-37-75-53-21-13-9-17-49(45)53/h9-24,37-44,57-64,75-78H,25-36,73-74H2,1-8H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t57-,58-,59+,60+,61+,62+,63-,64-/m1/s1
InChIKeyDZUKSAZWDCXXCW-KFNXKTQTSA-N
XLogP6.30
TPSA330.42 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.63
LogP ≤ 56.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Related Compounds

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2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 177390864) is (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(CCN)[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CCN.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is DZUKSAZWDCXXCW-KFNXKTQTSA-N. The full InChI is InChI=1S/C72H94N14O8/c1-41(2)29-57-65(87)83-61(35-47-39-77-55-23-15-11-19-51(47)55)71(93)85(27-25-73)64(32-44(7)8)70(92)82-60(34-46-38-76-54-22-14-10-18-50(46)54)68(90)80-58(30-42(3)4)66(88)84-62(36-48-40-78-56-24-16-12-20-52(48)56)72(94)86(28-26-74)63(31-43(5)6)69(91)81-59(67(89)79-57)33-45-37-75-53-21-13-9-17-49(45)53/h9-24,37-44,57-64,75-78H,25-36,73-74H2,1-8H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t57-,58-,59+,60+,61+,62+,63-,64-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1283.63 g/mol, XLogP of 6.30, 20 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 177390864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).