(2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

C92H136ClN21O22S — CID 159924962

About (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 159924962) has the molecular formula C92H136ClN21O22S and a molecular weight of 1955.74 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 159924962
• Molecular Formula: C92H136ClN21O22S
• Molecular Weight: 1955.74 g/mol
• Exact Mass: 1953.96
• IUPAC Name: (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: [C-]#[N+]/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCCCN2C(=O)CC(SC[C@@H](N)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)O)C2=O)CC(C)C)cc1
• InChI: InChI=1S/C92H136ClN21O22S/c1-52(2)35-57(81(123)110-68(26-27-75(98)119)84(126)106-61-23-20-53(21-24-61)49-134-80-56(28-33-101-3)22-25-63(79(80)93)92(133-4)91(135-136-92)59-37-54-36-55(39-59)40-60(91)38-54)41-72(117)65(15-7-10-29-94)109-82(124)58(47-115)42-73(118)71(48-116)113-87(129)70(43-62-45-102-51-105-62)108-76(120)19-6-5-13-34-114-78(122)44-74(88(114)130)137-50-64(97)83(125)104-46-77(121)107-66(16-8-11-30-95)85(127)111-67(18-14-32-103-90(99)100)86(128)112-69(89(131)132)17-9-12-31-96/h20-25,28,33,45,51-52,54-55,57-60,64-71,74,115-116H,5-19,26-27,29-32,34-44,46-50,94-97H2,1-2,4H3,(H2,98,119)(H,102,105)(H,104,125)(H,106,126)(H,107,121)(H,108,120)(H,109,124)(H,110,123)(H,111,127)(H,112,128)(H,113,129)(H,131,132)(H4,99,100,103)/b33-28+/t54?,55?,57-,58+,59?,60?,64-,65+,66-,67-,68+,69-,70+,71+,74?,91?,92?/m1/s1
• InChIKey: NYWWRNRJPFTZTC-NBIYXDFXSA-N
• XLogP: 0.90
• TPSA: 692.71 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 64
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.74
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 159924962) is (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is [C-]#[N+]/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCCCN2C(=O)CC(SC[C@@H](N)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)O)C2=O)CC(C)C)cc1.

What is the InChIKey of (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The InChIKey is NYWWRNRJPFTZTC-NBIYXDFXSA-N. The full InChI is InChI=1S/C92H136ClN21O22S/c1-52(2)35-57(81(123)110-68(26-27-75(98)119)84(126)106-61-23-20-53(21-24-61)49-134-80-56(28-33-101-3)22-25-63(79(80)93)92(133-4)91(135-136-92)59-37-54-36-55(39-59)40-60(91)38-54)41-72(117)65(15-7-10-29-94)109-82(124)58(47-115)42-73(118)71(48-116)113-87(129)70(43-62-45-102-51-105-62)108-76(120)19-6-5-13-34-114-78(122)44-74(88(114)130)137-50-64(97)83(125)104-46-77(121)107-66(16-8-11-30-95)85(127)111-67(18-14-32-103-90(99)100)86(128)112-69(89(131)132)17-9-12-31-96/h20-25,28,33,45,51-52,54-55,57-60,64-71,74,115-116H,5-19,26-27,29-32,34-44,46-50,94-97H2,1-2,4H3,(H2,98,119)(H,102,105)(H,104,125)(H,106,126)(H,107,121)(H,108,120)(H,109,124)(H,110,123)(H,111,127)(H,112,128)(H,113,129)(H,131,132)(H4,99,100,103)/b33-28+/t54?,55?,57-,58+,59?,60?,64-,65+,66-,67-,68+,69-,70+,71+,74?,91?,92?/m1/s1.

What are the key properties of (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

(2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 1955.74 g/mol, XLogP of 0.90, 64 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 159924962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).