(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C77H109N19O28 — CID 177410618

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 177410618) has the molecular formula C77H109N19O28 and a molecular weight of 1748.82 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 177410618
• Molecular Formula: C77H109N19O28
• Molecular Weight: 1748.82 g/mol
• Exact Mass: 1747.77
• IUPAC Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1C(=O)NCC(=O)N[C@@H](CCCNC(=O)[C@@H](N)CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)NC([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)OC1C
• InChI: InChI=1S/C77H109N19O28/c1-5-6-7-8-9-10-11-22-57(101)88-47(27-40-33-83-45-20-15-13-17-41(40)45)71(117)91-48(29-56(81)100)72(118)93-51(32-63(110)111)73(119)96-65-39(4)124-77(123)52(28-54(98)42-18-12-14-19-43(42)78)94-76(122)64(37(2)26-60(104)105)95-74(120)53(36-97)89-59(103)34-84-68(114)49(30-61(106)107)90-66(112)38(3)86-70(116)50(31-62(108)109)92-69(115)46(87-58(102)35-85-75(65)121)21-16-25-82-67(113)44(79)23-24-55(80)99/h12-15,17-20,33,37-39,44,46-53,64-65,83,97H,5-11,16,21-32,34-36,78-79H2,1-4H3,(H2,80,99)(H2,81,100)(H,82,113)(H,84,114)(H,85,121)(H,86,116)(H,87,102)(H,88,101)(H,89,103)(H,90,112)(H,91,117)(H,92,115)(H,93,118)(H,94,122)(H,95,120)(H,96,119)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t37-,38-,39?,44+,46+,47+,48+,49+,50?,51+,52+,53-,64?,65?/m1/s1
• InChIKey: PNBRTKSSNKERDI-JHKGELTHSA-N
• XLogP: -6.87
• TPSA: 774.21 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.82
LogP ≤ 5	-6.87
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 177410618) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1C(=O)NCC(=O)N[C@@H](CCCNC(=O)[C@@H](N)CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)NC([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)OC1C.

What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is PNBRTKSSNKERDI-JHKGELTHSA-N. The full InChI is InChI=1S/C77H109N19O28/c1-5-6-7-8-9-10-11-22-57(101)88-47(27-40-33-83-45-20-15-13-17-41(40)45)71(117)91-48(29-56(81)100)72(118)93-51(32-63(110)111)73(119)96-65-39(4)124-77(123)52(28-54(98)42-18-12-14-19-43(42)78)94-76(122)64(37(2)26-60(104)105)95-74(120)53(36-97)89-59(103)34-84-68(114)49(30-61(106)107)90-66(112)38(3)86-70(116)50(31-62(108)109)92-69(115)46(87-58(102)35-85-75(65)121)21-16-25-82-67(113)44(79)23-24-55(80)99/h12-15,17-20,33,37-39,44,46-53,64-65,83,97H,5-11,16,21-32,34-36,78-79H2,1-4H3,(H2,80,99)(H2,81,100)(H,82,113)(H,84,114)(H,85,121)(H,86,116)(H,87,102)(H,88,101)(H,89,103)(H,90,112)(H,91,117)(H,92,115)(H,93,118)(H,94,122)(H,95,120)(H,96,119)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t37-,38-,39?,44+,46+,47+,48+,49+,50?,51+,52+,53-,64?,65?/m1/s1.

What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1748.82 g/mol, XLogP of -6.87, 40 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177410618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).