(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (PubChem CID 129096727) has the molecular formula C38H48ClN7O3S and a molecular weight of 718.37 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

Molecular Properties

Compound Name	(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
PubChem CID	129096727
Molecular Formula	C38H48ClN7O3S
Molecular Weight	718.37 g/mol
Exact Mass	717.32
IUPAC Name	(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
SMILES	CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccccc2CNC(=O)[C@@H]1Cc1cn(C)c2cc(Cl)ccc12
InChI	InChI=1S/C38H48ClN7O3S/c1-45-24-27(29-17-16-28(39)21-32(29)45)20-33-37(48)43-23-26-11-4-6-15-35(26)50-34-14-5-3-10-25(34)22-42-30(13-9-19-41)36(47)44-31(12-7-8-18-40)38(49)46(33)2/h3-6,10-11,14-17,21,24,30-31,33,42H,7-9,12-13,18-20,22-23,40-41H2,1-2H3,(H,43,48)(H,44,47)/t30-,31-,33-/m0/s1
InChIKey	RBCMXWHQEFSLHV-PHDGFQFKSA-N
XLogP	4.49
TPSA	147.51 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.37
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (CID 129096727) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

What is the SMILES notation for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The canonical SMILES for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccccc2CNC(=O)[C@@H]1Cc1cn(C)c2cc(Cl)ccc12.

What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The InChIKey is RBCMXWHQEFSLHV-PHDGFQFKSA-N. The full InChI is InChI=1S/C38H48ClN7O3S/c1-45-24-27(29-17-16-28(39)21-32(29)45)20-33-37(48)43-23-26-11-4-6-15-35(26)50-34-14-5-3-10-25(34)22-42-30(13-9-19-41)36(47)44-31(12-7-8-18-40)38(49)46(33)2/h3-6,10-11,14-17,21,24,30-31,33,42H,7-9,12-13,18-20,22-23,40-41H2,1-2H3,(H,43,48)(H,44,47)/t30-,31-,33-/m0/s1.

What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione has a molecular weight of 718.37 g/mol, XLogP of 4.49, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-[(6-chloro-1-methylindol-3-yl)methyl]-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 129096727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).