3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide

C101H149N25O22S2 — CID 175722923

About 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide

3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide (PubChem CID 175722923) has the molecular formula C101H149N25O22S2 and a molecular weight of 2129.59 g/mol. Its IUPAC name is 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide
• PubChem CID: 175722923
• Molecular Formula: C101H149N25O22S2
• Molecular Weight: 2129.59 g/mol
• Exact Mass: 2128.08
• IUPAC Name: 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCNC(C)C)NC(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C101H149N25O22S2/c1-56(2)106-40-10-8-16-69-86(134)116-73(17-9-11-41-107-57(3)4)100(148)126-45-15-21-83(126)98(146)121-77(49-63-28-36-68(131)37-29-63)90(138)120-78(50-64-51-105-55-110-64)93(141)118-76(48-62-26-34-67(130)35-27-62)92(140)124-81(54-150)96(144)122-79(52-127)94(142)111-59(7)99(147)125-44-14-20-82(125)97(145)115-71(18-12-42-108-58(5)6)85(133)113-70(19-13-43-109-101(103)104)87(135)117-75(47-61-24-32-66(129)33-25-61)91(139)123-80(53-149)95(143)119-74(46-60-22-30-65(128)31-23-60)89(137)114-72(88(136)112-69)38-39-84(102)132/h22-37,51,55-59,69-83,106-108,127-131,149-150H,8-21,38-50,52-54H2,1-7H3,(H2,102,132)(H,105,110)(H,111,142)(H,112,136)(H,113,133)(H,114,137)(H,115,145)(H,116,134)(H,117,135)(H,118,141)(H,119,143)(H,120,138)(H,121,146)(H,122,144)(H,123,139)(H,124,140)(H4,103,104,109)/t59-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-/m0/s1
• InChIKey: MECRLESVFBVSBF-QJQMAMKDSA-N
• XLogP: -2.96
• TPSA: 718.93 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2129.59
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide?

The IUPAC name of 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide (CID 175722923) is 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide.

What is the SMILES notation for 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide?

The canonical SMILES for 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCNC(C)C)NC(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide?

The InChIKey is MECRLESVFBVSBF-QJQMAMKDSA-N. The full InChI is InChI=1S/C101H149N25O22S2/c1-56(2)106-40-10-8-16-69-86(134)116-73(17-9-11-41-107-57(3)4)100(148)126-45-15-21-83(126)98(146)121-77(49-63-28-36-68(131)37-29-63)90(138)120-78(50-64-51-105-55-110-64)93(141)118-76(48-62-26-34-67(130)35-27-62)92(140)124-81(54-150)96(144)122-79(52-127)94(142)111-59(7)99(147)125-44-14-20-82(125)97(145)115-71(18-12-42-108-58(5)6)85(133)113-70(19-13-43-109-101(103)104)87(135)117-75(47-61-24-32-66(129)33-25-61)91(139)123-80(53-149)95(143)119-74(46-60-22-30-65(128)31-23-60)89(137)114-72(88(136)112-69)38-39-84(102)132/h22-37,51,55-59,69-83,106-108,127-131,149-150H,8-21,38-50,52-54H2,1-7H3,(H2,102,132)(H,105,110)(H,111,142)(H,112,136)(H,113,133)(H,114,137)(H,115,145)(H,116,134)(H,117,135)(H,118,141)(H,119,143)(H,120,138)(H,121,146)(H,122,144)(H,123,139)(H,124,140)(H4,103,104,109)/t59-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-/m0/s1.

What are the key properties of 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide?

3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide has a molecular weight of 2129.59 g/mol, XLogP of -2.96, 37 rotatable bonds, 29 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9R,12S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,51R)-45-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-12,18,36,42-tetrakis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-3-methyl-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50-hexadecaoxo-27,30-bis[4-(propan-2-ylamino)butyl]-48-[3-(propan-2-ylamino)propyl]-9,39-bis(sulfanylmethyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43,46,49-hexadecazatricyclo[49.3.0.021,25]tetrapentacontan-33-yl]propanamide is sourced from PubChem (CID 175722923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).