tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 163979269) has the molecular formula C103H150N14O23S2 and a molecular weight of 2016.54 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID	163979269
Molecular Formula	C103H150N14O23S2
Molecular Weight	2016.54 g/mol
Exact Mass	2015.04
IUPAC Name	tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILES	[H]/N=C(/NCCCC(CC(=O)CNC(=O)[C@H](CCCN/C(=N/[H])NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)CC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)CC(=O)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)Cc1ccccc1)[C@H](C)CC)C(C)C)C(=O)NCC(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChI	InChI=1S/C103H150N14O23S2/c1-26-58(6)86(114-94(128)70(46-67-34-28-27-29-35-67)50-80(120)76(110-66(14)118)40-41-83(123)137-100(15,16)17)81(121)45-59(7)91(125)111-78(48-71-55-117(99(131)140-101(18,19)20)79-39-31-30-38-73(71)79)95(129)112-77(44-56(2)3)96(130)113-85(57(4)5)82(122)49-69(37-33-43-107-98(105)116-142(134,135)90-63(11)61(9)88-75(65(90)13)52-103(23,24)139-88)93(127)108-53-72(119)47-68(92(126)109-54-84(124)136-25)36-32-42-106-97(104)115-141(132,133)89-62(10)60(8)87-74(64(89)12)51-102(21,22)138-87/h27-31,34-35,38-39,55-59,68-70,76-78,85-86H,26,32-33,36-37,40-54H2,1-25H3,(H,108,127)(H,109,126)(H,110,118)(H,111,125)(H,112,129)(H,113,130)(H,114,128)(H3,104,106,115)(H3,105,107,116)/t58-,59-,68?,69-,70-,76+,77+,78+,85+,86-/m1/s1
InChIKey	NXEYCZWXJYHFHH-XFPBUWKBSA-N
XLogP	10.09
TPSA	538.37 Å²
H-Bond Donors	13
H-Bond Acceptors	26
Rotatable Bonds	50
Heavy Atoms	142
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2016.54
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 163979269) is tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is [H]/N=C(/NCCCC(CC(=O)CNC(=O)[C@H](CCCN/C(=N/[H])NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)CC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)CC(=O)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)Cc1ccccc1)[C@H](C)CC)C(C)C)C(=O)NCC(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.

What is the InChIKey of tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is NXEYCZWXJYHFHH-XFPBUWKBSA-N. The full InChI is InChI=1S/C103H150N14O23S2/c1-26-58(6)86(114-94(128)70(46-67-34-28-27-29-35-67)50-80(120)76(110-66(14)118)40-41-83(123)137-100(15,16)17)81(121)45-59(7)91(125)111-78(48-71-55-117(99(131)140-101(18,19)20)79-39-31-30-38-73(71)79)95(129)112-77(44-56(2)3)96(130)113-85(57(4)5)82(122)49-69(37-33-43-107-98(105)116-142(134,135)90-63(11)61(9)88-75(65(90)13)52-103(23,24)139-88)93(127)108-53-72(119)47-68(92(126)109-54-84(124)136-25)36-32-42-106-97(104)115-141(132,133)89-62(10)60(8)87-74(64(89)12)51-102(21,22)138-87/h27-31,34-35,38-39,55-59,68-70,76-78,85-86H,26,32-33,36-37,40-54H2,1-25H3,(H,108,127)(H,109,126)(H,110,118)(H,111,125)(H,112,129)(H,113,130)(H,114,128)(H3,104,106,115)(H3,105,107,116)/t58-,59-,68?,69-,70-,76+,77+,78+,85+,86-/m1/s1.

What are the key properties of tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

Where does this data come from?

All data for tert-butyl 3-[(2S)-2-[[(2R,5R,6R)-5-[[(2R,5S)-5-acetamido-2-benzyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-2,6-dimethyl-4-oxooctanoyl]amino]-3-[[(2S)-1-[[(3S,6R)-6-[[(4R)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxo-7-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]heptyl]carbamoyl]-2-methyl-4-oxo-9-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]nonan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 163979269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).