(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C54H66I2N12O8S2 — CID 10654023

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 10654023) has the molecular formula C54H66I2N12O8S2 and a molecular weight of 1329.14 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 10654023
• Molecular Formula: C54H66I2N12O8S2
• Molecular Weight: 1329.14 g/mol
• Exact Mass: 1328.27
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(C)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(I)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C54H66I2N12O8S2/c1-30(2)46-54(76)67-45(52(74)63-41(47(59)69)23-32-14-18-36(56)19-15-32)29-78-77-28-44(66-48(70)38(58)22-31-12-16-35(55)17-13-31)53(75)64-42(24-33-8-7-21-60-26-33)50(72)65-43(25-34-27-61-39-10-4-3-9-37(34)39)51(73)62-40(49(71)68-46)11-5-6-20-57/h3-4,7-10,12-19,21,26-27,30,38,40-46,61H,5-6,11,20,22-25,28-29,57-58H2,1-2H3,(H2,59,69)(H,62,73)(H,63,74)(H,64,75)(H,65,72)(H,66,70)(H,67,76)(H,68,71)/t38-,40-,41-,42-,43+,44+,45-,46?/m0/s1
• InChIKey: IEZYVOCMWNRGPA-QLJHTQGUSA-N
• XLogP: 2.43
• TPSA: 327.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.14
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 10654023) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(C)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(I)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is IEZYVOCMWNRGPA-QLJHTQGUSA-N. The full InChI is InChI=1S/C54H66I2N12O8S2/c1-30(2)46-54(76)67-45(52(74)63-41(47(59)69)23-32-14-18-36(56)19-15-32)29-78-77-28-44(66-48(70)38(58)22-31-12-16-35(55)17-13-31)53(75)64-42(24-33-8-7-21-60-26-33)50(72)65-43(25-34-27-61-39-10-4-3-9-37(34)39)51(73)62-40(49(71)68-46)11-5-6-20-57/h3-4,7-10,12-19,21,26-27,30,38,40-46,61H,5-6,11,20,22-25,28-29,57-58H2,1-2H3,(H2,59,69)(H,62,73)(H,63,74)(H,64,75)(H,65,72)(H,66,70)(H,67,76)(H,68,71)/t38-,40-,41-,42-,43+,44+,45-,46?/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1329.14 g/mol, XLogP of 2.43, 18 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-iodophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 10654023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).