(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid

C61H88N16O20S2 — CID 102024177

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid (PubChem CID 102024177) has the molecular formula C61H88N16O20S2 and a molecular weight of 1429.60 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid
• PubChem CID: 102024177
• Molecular Formula: C61H88N16O20S2
• Molecular Weight: 1429.60 g/mol
• Exact Mass: 1428.58
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(N)=O)NC1=O
• InChI: InChI=1S/C61H88N16O20S2/c1-32(79)67-43(29-78)57(94)71-38(18-21-47(81)82)53(90)68-37(12-7-25-66-61(64)65)52(89)73-41(27-33-9-3-2-4-10-33)56(93)74-42(28-34-14-16-35(80)17-15-34)55(92)70-39(19-22-48(83)84)54(91)75-45-31-99-98-30-44(76-59(45)96)58(95)69-36(11-5-6-24-62)51(88)72-40(20-23-49(85)86)60(97)77-26-8-13-46(77)50(63)87/h2-4,9-10,14-17,36-46,78,80H,5-8,11-13,18-31,62H2,1H3,(H2,63,87)(H,67,79)(H,68,90)(H,69,95)(H,70,92)(H,71,94)(H,72,88)(H,73,89)(H,74,93)(H,75,91)(H,76,96)(H,81,82)(H,83,84)(H,85,86)(H4,64,65,66)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: MVFRRGVRUDKTNO-HDKAIKTRSA-N
• XLogP: -5.31
• TPSA: 597.18 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.60
LogP ≤ 5	-5.31
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid (CID 102024177) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(N)=O)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid?

The InChIKey is MVFRRGVRUDKTNO-HDKAIKTRSA-N. The full InChI is InChI=1S/C61H88N16O20S2/c1-32(79)67-43(29-78)57(94)71-38(18-21-47(81)82)53(90)68-37(12-7-25-66-61(64)65)52(89)73-41(27-33-9-3-2-4-10-33)56(93)74-42(28-34-14-16-35(80)17-15-34)55(92)70-39(19-22-48(83)84)54(91)75-45-31-99-98-30-44(76-59(45)96)58(95)69-36(11-5-6-24-62)51(88)72-40(20-23-49(85)86)60(97)77-26-8-13-46(77)50(63)87/h2-4,9-10,14-17,36-46,78,80H,5-8,11-13,18-31,62H2,1H3,(H2,63,87)(H,67,79)(H,68,90)(H,69,95)(H,70,92)(H,71,94)(H,72,88)(H,73,89)(H,74,93)(H,75,91)(H,76,96)(H,81,82)(H,83,84)(H,85,86)(H4,64,65,66)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid has a molecular weight of 1429.60 g/mol, XLogP of -5.31, 41 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102024177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).