(4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C114H183N19O32 — CID 161449808

About (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 161449808) has the molecular formula C114H183N19O32 and a molecular weight of 2331.82 g/mol. Its IUPAC name is (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 161449808
• Molecular Formula: C114H183N19O32
• Molecular Weight: 2331.82 g/mol
• Exact Mass: 2330.33
• IUPAC Name: (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O.CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C)CC(=O)O
• InChI: InChI=1S/C62H88N12O21.C52H95N7O11/c1-6-33(4)52(73-57(90)42(22-27-51(84)85)68-54(87)39(19-24-48(78)79)69-59(92)44(65-34(5)75)30-35-11-8-7-9-12-35)62(95)74-28-10-13-46(74)61(94)70-41(21-26-50(82)83)55(88)67-40(20-25-49(80)81)56(89)72-45(31-36-14-16-37(76)17-15-36)60(93)71-43(29-32(2)3)58(91)66-38(53(64)86)18-23-47(63)77;1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-45(61)54-35-31-30-32-41(57-46(62)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2)51(69)58-42(37-44(53)60)52(70)59-43(38-49(66)67)50(68)55-39-47(63)56-40(3)36-48(64)65/h7-9,11-12,14-17,32-33,38-46,52,76H,6,10,13,18-31H2,1-5H3,(H2,63,77)(H2,64,86)(H,65,75)(H,66,91)(H,67,88)(H,68,87)(H,69,92)(H,70,94)(H,71,93)(H,72,89)(H,73,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85);40-43H,4-39H2,1-3H3,(H2,53,60)(H,54,61)(H,55,68)(H,56,63)(H,57,62)(H,58,69)(H,59,70)(H,64,65)(H,66,67)/t33?,38-,39-,40-,41-,42-,43-,44-,45-,46?,52-;40-,41+,42+,43+/m01/s1
• InChIKey: WAJNSGPSZYNPEQ-UPPUFAMQSA-N
• XLogP: 4.99
• TPSA: 830.11 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 90
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2331.82
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 161449808) is (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O.CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C)CC(=O)O.

What is the InChIKey of (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is WAJNSGPSZYNPEQ-UPPUFAMQSA-N. The full InChI is InChI=1S/C62H88N12O21.C52H95N7O11/c1-6-33(4)52(73-57(90)42(22-27-51(84)85)68-54(87)39(19-24-48(78)79)69-59(92)44(65-34(5)75)30-35-11-8-7-9-12-35)62(95)74-28-10-13-46(74)61(94)70-41(21-26-50(82)83)55(88)67-40(20-25-49(80)81)56(89)72-45(31-36-14-16-37(76)17-15-36)60(93)71-43(29-32(2)3)58(91)66-38(53(64)86)18-23-47(63)77;1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-45(61)54-35-31-30-32-41(57-46(62)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2)51(69)58-42(37-44(53)60)52(70)59-43(38-49(66)67)50(68)55-39-47(63)56-40(3)36-48(64)65/h7-9,11-12,14-17,32-33,38-46,52,76H,6,10,13,18-31H2,1-5H3,(H2,63,77)(H2,64,86)(H,65,75)(H,66,91)(H,67,88)(H,68,87)(H,69,92)(H,70,94)(H,71,93)(H,72,89)(H,73,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85);40-43H,4-39H2,1-3H3,(H2,53,60)(H,54,61)(H,55,68)(H,56,63)(H,57,62)(H,58,69)(H,59,70)(H,64,65)(H,66,67)/t33?,38-,39-,40-,41-,42-,43-,44-,45-,46?,52-;40-,41+,42+,43+/m01/s1.

What are the key properties of (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

(4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 2331.82 g/mol, XLogP of 4.99, 90 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 161449808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).