(3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid

(3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid (PubChem CID 162103859) has the molecular formula C100H156N18O31S2 and a molecular weight of 2170.58 g/mol. Its IUPAC name is (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid.

Molecular Properties

Compound Name	(3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid
PubChem CID	162103859
Molecular Formula	C100H156N18O31S2
Molecular Weight	2170.58 g/mol
Exact Mass	2169.06
IUPAC Name	(3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)Cc1ccccc1)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(N)=O
InChI	InChI=1S/C100H156N18O31S2/c1-9-61(6)72(96(138)116-78(55-88(130)131)82(125)52-68(58-119)94(136)115-77(48-67-57-111-73-22-14-13-21-70(67)73)80(123)49-64(91(101)133)20-15-30-108-98(102)103)54-84(127)90(62(7)120)117-95(137)71(60(4)5)53-83(126)75(24-17-32-110-100(106)107)113-93(135)66(47-63-18-11-10-12-19-63)51-81(124)76(46-59(2)3)114-92(134)65(29-45-150-8)50-79(122)74(23-16-31-109-99(104)105)112-86(128)26-25-69(121)27-33-143-35-37-145-39-41-147-43-44-148-42-40-146-38-36-144-34-28-89(132)149-118-87(129)56-85(97(118)139)151(140,141)142/h10-14,18-19,21-22,57,59-62,64-66,68,71-72,74-78,85,90,111,119-120H,9,15-17,20,23-56,58H2,1-8H3,(H2,101,133)(H,112,128)(H,113,135)(H,114,134)(H,115,136)(H,116,138)(H,117,137)(H,130,131)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)(H,140,141,142)/t61-,62+,64+,65+,66+,68-,71-,72?,74-,75-,76-,77-,78-,85?,90-/m0/s1
InChIKey	ZFGBAVBCSJBBBF-AIKHYMLWSA-N
XLogP	0.64
TPSA	789.86 Å²
H-Bond Donors	21
H-Bond Acceptors	33
Rotatable Bonds	84
Heavy Atoms	151
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2170.58
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid?

The IUPAC name of (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid (CID 162103859) is (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid.

What is the SMILES notation for (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid?

The canonical SMILES for (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid is [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)Cc1ccccc1)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(N)=O.

What is the InChIKey of (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid?

The InChIKey is ZFGBAVBCSJBBBF-AIKHYMLWSA-N. The full InChI is InChI=1S/C100H156N18O31S2/c1-9-61(6)72(96(138)116-78(55-88(130)131)82(125)52-68(58-119)94(136)115-77(48-67-57-111-73-22-14-13-21-70(67)73)80(123)49-64(91(101)133)20-15-30-108-98(102)103)54-84(127)90(62(7)120)117-95(137)71(60(4)5)53-83(126)75(24-17-32-110-100(106)107)113-93(135)66(47-63-18-11-10-12-19-63)51-81(124)76(46-59(2)3)114-92(134)65(29-45-150-8)50-79(122)74(23-16-31-109-99(104)105)112-86(128)26-25-69(121)27-33-143-35-37-145-39-41-147-43-44-148-42-40-146-38-36-144-34-28-89(132)149-118-87(129)56-85(97(118)139)151(140,141)142/h10-14,18-19,21-22,57,59-62,64-66,68,71-72,74-78,85,90,111,119-120H,9,15-17,20,23-56,58H2,1-8H3,(H2,101,133)(H,112,128)(H,113,135)(H,114,134)(H,115,136)(H,116,138)(H,117,137)(H,130,131)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)(H,140,141,142)/t61-,62+,64+,65+,66+,68-,71-,72?,74-,75-,76-,77-,78-,85?,90-/m0/s1.

What are the key properties of (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid?

Where does this data come from?

All data for (3S,6S)-3-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[6-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-7-[[(2S,5R)-8-carbamimidamido-5-carbamoyl-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-6-(hydroxymethyl)-4,7-dioxoheptanoic acid is sourced from PubChem (CID 162103859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).