5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C58H79N15O26 — CID 89299909

About 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 89299909) has the molecular formula C58H79N15O26 and a molecular weight of 1402.35 g/mol. Its IUPAC name is 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 89299909
• Molecular Formula: C58H79N15O26
• Molecular Weight: 1402.35 g/mol
• Exact Mass: 1401.53
• IUPAC Name: 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C1NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC=O)C(C)OC1=O
• InChI: InChI=1S/C58H79N15O26/c1-6-24(2)46-58(98)99-27(5)47(73-56(96)37(19-45(86)87)71-51(91)31(11-13-41(78)79)67-53(93)33(63-23-74)15-28-20-60-30-10-8-7-9-29(28)30)57(97)62-21-39(76)64-25(3)48(88)70-36(18-44(84)85)54(94)65-26(4)49(89)69-35(17-43(82)83)50(90)61-22-40(77)66-34(16-38(59)75)55(95)68-32(52(92)72-46)12-14-42(80)81/h7-10,20,23-27,31-37,46-47,60H,6,11-19,21-22H2,1-5H3,(H2,59,75)(H,61,90)(H,62,97)(H,63,74)(H,64,76)(H,65,94)(H,66,77)(H,67,93)(H,68,95)(H,69,89)(H,70,88)(H,71,91)(H,72,92)(H,73,96)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)
• InChIKey: LXESATYCQBPSBF-UHFFFAOYSA-N
• XLogP: -8.03
• TPSA: 649.98 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.35
LogP ≤ 5	-8.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 89299909) is 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is CCC(C)C1NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC=O)C(C)OC1=O.

What is the InChIKey of 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is LXESATYCQBPSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H79N15O26/c1-6-24(2)46-58(98)99-27(5)47(73-56(96)37(19-45(86)87)71-51(91)31(11-13-41(78)79)67-53(93)33(63-23-74)15-28-20-60-30-10-8-7-9-29(28)30)57(97)62-21-39(76)64-25(3)48(88)70-36(18-44(84)85)54(94)65-26(4)49(89)69-35(17-43(82)83)50(90)61-22-40(77)66-34(16-38(59)75)55(95)68-32(52(92)72-46)12-14-42(80)81/h7-10,20,23-27,31-37,46-47,60H,6,11-19,21-22H2,1-5H3,(H2,59,75)(H,61,90)(H,62,97)(H,63,74)(H,64,76)(H,65,94)(H,66,77)(H,67,93)(H,68,95)(H,69,89)(H,70,88)(H,71,91)(H,72,92)(H,73,96)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87).

What are the key properties of 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1402.35 g/mol, XLogP of -8.03, 26 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-18,24,31-trimethyl-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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89299909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).