(1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde

C75H99N21O12S2 — CID 154988814

IUPAC(1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde
SMILESC[C@@H]1NC(=O)[C@@H]2CSS[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC[C@](C=O)(CCCCN)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C75H99N21O12S2/c1-44-63(98)87-55(23-10-13-27-77)71(106)95-75(41-97,25-11-14-28-78)40-83-54(22-9-12-26-76)64(99)89-58(32-47-36-82-53-21-8-6-19-51(47)53)69(104)94-73-74(108)96-29-15-24-62(96)72(107)92-60(34-49-38-80-43-85-49)68(103)88-56(30-45-16-3-2-4-17-45)65(100)91-59(33-48-37-79-42-84-48)67(102)90-57(31-46-35-81-52-20-7-5-18-50(46)52)66(101)93-61(39-109-110-73)70(105)86-44/h2-8,16-21,35-38,41-44,54-62,73,81-83H,9-15,22-34,39-40,76-78H2,1H3,(H,79,84)(H,80,85)(H,86,105)(H,87,98)(H,88,103)(H,89,99)(H,90,102)(H,91,100)(H,92,107)(H,93,101)(H,94,104)(H,95,106)/t44-,54-,55-,56+,57-,58-,59-,60-,61-,62-,73-,75-/m0/s1
InChIKeyCPFKRAXTDLVCTI-HSQVZYADSA-N
MW1550.89 g/mol
LogP-0.25
Rot. Bonds23

About (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde

(1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde (PubChem CID 154988814) has the molecular formula C75H99N21O12S2 and a molecular weight of 1550.89 g/mol. Its IUPAC name is (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde.

Molecular Properties

Compound Name(1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde
PubChem CID154988814
Molecular FormulaC75H99N21O12S2
Molecular Weight1550.89 g/mol
Exact Mass1549.72
IUPAC Name(1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde
SMILESC[C@@H]1NC(=O)[C@@H]2CSS[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC[C@](C=O)(CCCCN)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C75H99N21O12S2/c1-44-63(98)87-55(23-10-13-27-77)71(106)95-75(41-97,25-11-14-28-78)40-83-54(22-9-12-26-76)64(99)89-58(32-47-36-82-53-21-8-6-19-51(47)53)69(104)94-73-74(108)96-29-15-24-62(96)72(107)92-60(34-49-38-80-43-85-49)68(103)88-56(30-45-16-3-2-4-17-45)65(100)91-59(33-48-37-79-42-84-48)67(102)90-57(31-46-35-81-52-20-7-5-18-50(46)52)66(101)93-61(39-109-110-73)70(105)86-44/h2-8,16-21,35-38,41-44,54-62,73,81-83H,9-15,22-34,39-40,76-78H2,1H3,(H,79,84)(H,80,85)(H,86,105)(H,87,98)(H,88,103)(H,89,99)(H,90,102)(H,91,100)(H,92,107)(H,93,101)(H,94,104)(H,95,106)/t44-,54-,55-,56+,57-,58-,59-,60-,61-,62-,73-,75-/m0/s1
InChIKeyCPFKRAXTDLVCTI-HSQVZYADSA-N
XLogP-0.25
TPSA507.41 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.89
LogP ≤ 5-0.25
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone
CID 154988680
2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine
CID 154988607
2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid
CID 10102519
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 57339805
1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine
CID 154988614
(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone
CID 159212596
CID 154988618
CID 154988618
(3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 86739976
2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid
CID 59966751
(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-3,12-bis[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 46225602
2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid
CID 73345745
3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid
CID 161172883

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde?
The IUPAC name of (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde (CID 154988814) is (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde.
What is the SMILES notation for (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde?
The canonical SMILES for (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde is C[C@@H]1NC(=O)[C@@H]2CSS[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC[C@](C=O)(CCCCN)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.
What is the InChIKey of (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde?
The InChIKey is CPFKRAXTDLVCTI-HSQVZYADSA-N. The full InChI is InChI=1S/C75H99N21O12S2/c1-44-63(98)87-55(23-10-13-27-77)71(106)95-75(41-97,25-11-14-28-78)40-83-54(22-9-12-26-76)64(99)89-58(32-47-36-82-53-21-8-6-19-51(47)53)69(104)94-73-74(108)96-29-15-24-62(96)72(107)92-60(34-49-38-80-43-85-49)68(103)88-56(30-45-16-3-2-4-17-45)65(100)91-59(33-48-37-79-42-84-48)67(102)90-57(31-46-35-81-52-20-7-5-18-50(46)52)66(101)93-61(39-109-110-73)70(105)86-44/h2-8,16-21,35-38,41-44,54-62,73,81-83H,9-15,22-34,39-40,76-78H2,1H3,(H,79,84)(H,80,85)(H,86,105)(H,87,98)(H,88,103)(H,89,99)(H,90,102)(H,91,100)(H,92,107)(H,93,101)(H,94,104)(H,95,106)/t44-,54-,55-,56+,57-,58-,59-,60-,61-,62-,73-,75-/m0/s1.
What are the key properties of (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde?
(1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde has a molecular weight of 1550.89 g/mol, XLogP of -0.25, 23 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde is sourced from PubChem (CID 154988814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).