(2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 171378644) has the molecular formula C87H138N26O22S2 and a molecular weight of 1964.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
PubChem CID	171378644
Molecular Formula	C87H138N26O22S2
Molecular Weight	1964.35 g/mol
Exact Mass	1962.99
IUPAC Name	(2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChI	InChI=1S/C87H138N26O22S2/c1-46(2)35-58(104-70(119)52(90)41-114)75(124)108-62(42-115)71(120)98-40-68(118)99-64-44-136-137-45-65(79(128)105-59(36-47(3)4)74(123)103-57(85(134)135)26-16-32-96-87(93)94)110-81(130)67-28-17-33-112(67)83(132)56(24-12-14-30-89)102-72(121)55(25-15-31-95-86(91)92)100-80(129)66-27-18-34-113(66)84(133)61(37-49-19-7-6-8-20-49)107-77(126)63(43-116)109-73(122)54(23-11-13-29-88)101-82(131)69(48(5)117)111-76(125)60(106-78(64)127)38-50-39-97-53-22-10-9-21-51(50)53/h6-10,19-22,39,46-48,52,54-67,69,97,114-117H,11-18,23-38,40-45,88-90H2,1-5H3,(H,98,120)(H,99,118)(H,100,129)(H,101,131)(H,102,121)(H,103,123)(H,104,119)(H,105,128)(H,106,127)(H,107,126)(H,108,124)(H,109,122)(H,110,130)(H,111,125)(H,134,135)(H4,91,92,95)(H4,93,94,96)/t48-,52+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+/m1/s1
InChIKey	YUBDIOMBEQLJJN-XGOGQNISSA-N
XLogP	-7.60
TPSA	783.89 Å²
H-Bond Donors	29
H-Bond Acceptors	28
Rotatable Bonds	41
Heavy Atoms	137
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.35
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid (CID 171378644) is (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

The InChIKey is YUBDIOMBEQLJJN-XGOGQNISSA-N. The full InChI is InChI=1S/C87H138N26O22S2/c1-46(2)35-58(104-70(119)52(90)41-114)75(124)108-62(42-115)71(120)98-40-68(118)99-64-44-136-137-45-65(79(128)105-59(36-47(3)4)74(123)103-57(85(134)135)26-16-32-96-87(93)94)110-81(130)67-28-17-33-112(67)83(132)56(24-12-14-30-89)102-72(121)55(25-15-31-95-86(91)92)100-80(129)66-27-18-34-113(66)84(133)61(37-49-19-7-6-8-20-49)107-77(126)63(43-116)109-73(122)54(23-11-13-29-88)101-82(131)69(48(5)117)111-76(125)60(106-78(64)127)38-50-39-97-53-22-10-9-21-51(50)53/h6-10,19-22,39,46-48,52,54-67,69,97,114-117H,11-18,23-38,40-45,88-90H2,1-5H3,(H,98,120)(H,99,118)(H,100,129)(H,101,131)(H,102,121)(H,103,123)(H,104,119)(H,105,128)(H,106,127)(H,107,126)(H,108,124)(H,109,122)(H,110,130)(H,111,125)(H,134,135)(H4,91,92,95)(H4,93,94,96)/t48-,52+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 171378644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).