(3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid

C68H97N17O25 — CID 71517768

About (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid

(3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid (PubChem CID 71517768) has the molecular formula C68H97N17O25 and a molecular weight of 1552.62 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid
• PubChem CID: 71517768
• Molecular Formula: C68H97N17O25
• Molecular Weight: 1552.62 g/mol
• Exact Mass: 1551.68
• IUPAC Name: (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid
• SMILES: NC(=O)CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC(=O)N2)CCC/C=C/CCC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C68H97N17O25/c69-49(88)23-18-37-56(97)72-32-53(92)74-39(21-26-54(93)94)59(100)82-45(33-86)63(104)78-41(19-24-50(70)89)66(107)84-28-10-17-48(84)65(106)79-42(68(109)110)15-9-4-2-1-3-8-14-36(57(98)76-37)75-62(103)44(31-51(71)90)81-60(101)40(22-27-55(95)96)77-64(105)47-16-11-29-85(47)67(108)46(34-87)83-61(102)43(30-35-12-6-5-7-13-35)80-58(99)38-20-25-52(91)73-38/h1-2,5-7,12-13,36-48,86-87H,3-4,8-11,14-34H2,(H2,69,88)(H2,70,89)(H2,71,90)(H,72,97)(H,73,91)(H,74,92)(H,75,103)(H,76,98)(H,77,105)(H,78,104)(H,79,106)(H,80,99)(H,81,101)(H,82,100)(H,83,102)(H,93,94)(H,95,96)(H,109,110)/b2-1+/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: HYCRZEFBQNLPBU-NKBVIONQSA-N
• XLogP: -8.43
• TPSA: 671.45 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.62
LogP ≤ 5	-8.43
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid?

The IUPAC name of (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid (CID 71517768) is (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid.

What is the SMILES notation for (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid?

The canonical SMILES for (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid is NC(=O)CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC(=O)N2)CCC/C=C/CCC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid?

The InChIKey is HYCRZEFBQNLPBU-NKBVIONQSA-N. The full InChI is InChI=1S/C68H97N17O25/c69-49(88)23-18-37-56(97)72-32-53(92)74-39(21-26-54(93)94)59(100)82-45(33-86)63(104)78-41(19-24-50(70)89)66(107)84-28-10-17-48(84)65(106)79-42(68(109)110)15-9-4-2-1-3-8-14-36(57(98)76-37)75-62(103)44(31-51(71)90)81-60(101)40(22-27-55(95)96)77-64(105)47-16-11-29-85(47)67(108)46(34-87)83-61(102)43(30-35-12-6-5-7-13-35)80-58(99)38-20-25-52(91)73-38/h1-2,5-7,12-13,36-48,86-87H,3-4,8-11,14-34H2,(H2,69,88)(H2,70,89)(H2,71,90)(H,72,97)(H,73,91)(H,74,92)(H,75,103)(H,76,98)(H,77,105)(H,78,104)(H,79,106)(H,80,99)(H,81,101)(H,82,100)(H,83,102)(H,93,94)(H,95,96)(H,109,110)/b2-1+/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid?

(3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid has a molecular weight of 1552.62 g/mol, XLogP of -8.43, 30 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid is sourced from PubChem (CID 71517768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).