(2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide

(2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide (PubChem CID 58502855) has the molecular formula C85H114N12O22 and a molecular weight of 1655.91 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide.

Molecular Properties

Compound Name	(2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide
PubChem CID	58502855
Molecular Formula	C85H114N12O22
Molecular Weight	1655.91 g/mol
Exact Mass	1654.82
IUPAC Name	(2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](CO)CC(=O)[C@@H](CO)NC(=O)[C@H](N)CO)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)CCC(=O)N[C@@H](CCc1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(cc1=O)[C@@H](C)CCc1cc(OC)c(OC)c(OC)c1-2
InChI	InChI=1S/C85H114N12O22/c1-47(2)34-66(71(107)38-54(36-51-19-25-58(103)26-20-51)79(111)95-65-29-27-59-60(42-73(65)109)48(3)16-22-52-41-74(117-4)77(118-5)78(119-6)76(52)59)96-80(112)53(35-50-17-23-57(102)24-18-50)37-69(105)64(28-21-49-12-8-7-9-13-49)92-75(110)31-30-68(104)62(14-11-33-91-85(89)116)93-81(113)55(43-98)39-70(106)63(15-10-32-90-84(87)88)94-82(114)56(44-99)40-72(108)67(46-101)97-83(115)61(86)45-100/h7-9,12-13,17-20,23-27,29,41-42,47-48,53-56,61-64,66-67,98-103H,10-11,14-16,21-22,28,30-40,43-46,86H2,1-6H3,(H,92,110)(H,93,113)(H,94,114)(H,96,112)(H,97,115)(H4,87,88,90)(H3,89,91,116)(H,95,109,111)/t48-,53+,54+,55-,56+,61+,62-,63-,64-,66-,67+/m0/s1
InChIKey	NRCFRLKYZNHMME-VGNINISRSA-N
XLogP	2.39
TPSA	569.13 Å²
H-Bond Donors	18
H-Bond Acceptors	24
Rotatable Bonds	51
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.91
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

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'}

Analyze (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide (CID 58502855) is (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](CO)CC(=O)[C@@H](CO)NC(=O)[C@H](N)CO)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)CCC(=O)N[C@@H](CCc1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(cc1=O)[C@@H](C)CCc1cc(OC)c(OC)c(OC)c1-2.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide?

The InChIKey is NRCFRLKYZNHMME-VGNINISRSA-N. The full InChI is InChI=1S/C85H114N12O22/c1-47(2)34-66(71(107)38-54(36-51-19-25-58(103)26-20-51)79(111)95-65-29-27-59-60(42-73(65)109)48(3)16-22-52-41-74(117-4)77(118-5)78(119-6)76(52)59)96-80(112)53(35-50-17-23-57(102)24-18-50)37-69(105)64(28-21-49-12-8-7-9-13-49)92-75(110)31-30-68(104)62(14-11-33-91-85(89)116)93-81(113)55(43-98)39-70(106)63(15-10-32-90-84(87)88)94-82(114)56(44-99)40-72(108)67(46-101)97-83(115)61(86)45-100/h7-9,12-13,17-20,23-27,29,41-42,47-48,53-56,61-64,66-67,98-103H,10-11,14-16,21-22,28,30-40,43-46,86H2,1-6H3,(H,92,110)(H,93,113)(H,94,114)(H,96,112)(H,97,115)(H4,87,88,90)(H3,89,91,116)(H,95,109,111)/t48-,53+,54+,55-,56+,61+,62-,63-,64-,66-,67+/m0/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide?

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(2S,5S)-5-[[(2R,5R)-5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(hydroxymethyl)-4-oxooctanoyl]amino]-8-(carbamoylamino)-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenylheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-7-methyl-4-oxo-N-[(7S)-1,2,3-trimethoxy-7-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]octanamide is sourced from PubChem (CID 58502855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).