2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid

C67H111N19O20S2 — CID 171034326

About 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid

2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid (PubChem CID 171034326) has the molecular formula C67H111N19O20S2 and a molecular weight of 1566.87 g/mol. Its IUPAC name is 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid
• PubChem CID: 171034326
• Molecular Formula: C67H111N19O20S2
• Molecular Weight: 1566.87 g/mol
• Exact Mass: 1565.77
• IUPAC Name: 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C=O)NC1=O
• InChI: InChI=1S/C67H111N19O20S2/c1-10-34(6)50(82-54(94)39-18-13-21-70-39)62(102)80-46-32-108-107-31-45(59(99)78-43(29-88)57(97)74-40(19-14-22-71-66(68)69)55(95)77-44(30-89)58(98)76-42(25-33(4)5)64(104)85-23-15-17-38(85)28-87)79-63(103)51(35(7)11-2)84-67(106)81-48(90)27-72-53(93)37(9)73-56(96)41(26-49(91)92)75-61(101)47-20-16-24-86(47)65(105)52(36(8)12-3)83-60(46)100/h28,33-47,50-52,70,88-89H,10-27,29-32H2,1-9H3,(H,72,93)(H,73,96)(H,74,97)(H,75,101)(H,76,98)(H,77,95)(H,78,99)(H,79,103)(H,80,102)(H,82,94)(H,83,100)(H,91,92)(H4,68,69,71)(H2,81,84,90,106)/t34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1
• InChIKey: HOGGSRIACGZTNH-RXGWSBPOSA-N
• XLogP: -5.81
• TPSA: 590.18 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.87
LogP ≤ 5	-5.81
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid?

The IUPAC name of 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid (CID 171034326) is 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid?

The canonical SMILES for 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C=O)NC1=O.

What is the InChIKey of 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid?

The InChIKey is HOGGSRIACGZTNH-RXGWSBPOSA-N. The full InChI is InChI=1S/C67H111N19O20S2/c1-10-34(6)50(82-54(94)39-18-13-21-70-39)62(102)80-46-32-108-107-31-45(59(99)78-43(29-88)57(97)74-40(19-14-22-71-66(68)69)55(95)77-44(30-89)58(98)76-42(25-33(4)5)64(104)85-23-15-17-38(85)28-87)79-63(103)51(35(7)11-2)84-67(106)81-48(90)27-72-53(93)37(9)73-56(96)41(26-49(91)92)75-61(101)47-20-16-24-86(47)65(105)52(36(8)12-3)83-60(46)100/h28,33-47,50-52,70,88-89H,10-27,29-32H2,1-9H3,(H,72,93)(H,73,96)(H,74,97)(H,75,101)(H,76,98)(H,77,95)(H,78,99)(H,79,103)(H,80,102)(H,82,94)(H,83,100)(H,91,92)(H4,68,69,71)(H2,81,84,90,106)/t34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1.

What are the key properties of 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid?

2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid has a molecular weight of 1566.87 g/mol, XLogP of -5.81, 30 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid is sourced from PubChem (CID 171034326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).