(2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid

C74H101N17O20S2 — CID 158885273

About (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid

(2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 158885273) has the molecular formula C74H101N17O20S2 and a molecular weight of 1612.85 g/mol. Its IUPAC name is (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid
• PubChem CID: 158885273
• Molecular Formula: C74H101N17O20S2
• Molecular Weight: 1612.85 g/mol
• Exact Mass: 1611.69
• IUPAC Name: (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCn3cc(nn3)CC[C@@H](C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)C2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC1=O
• InChI: InChI=1S/C74H101N17O20S2/c1-39(92)66-62(99)31-45(33-65(102)103)71(108)91-23-6-11-56(91)61(98)30-42(7-4-21-80-73(77)78)68(105)86-55-38-113-112-37-54(83-64(101)34-75)59(96)29-44(70(107)87-66)20-24-90-36-48(88-89-90)15-18-52(57(94)32-46(72(109)110)25-40-12-16-49(93)17-13-40)84-69(106)43(14-19-63(76)100)28-58(95)53(26-47-35-82-51-10-3-2-9-50(47)51)85-67(104)41(27-60(55)97)8-5-22-81-74(79)111/h2-3,9-10,12-13,16-17,35-36,39,41-46,52-56,66,82,92-93H,4-8,11,14-15,18-34,37-38,75H2,1H3,(H2,76,100)(H,83,101)(H,84,106)(H,85,104)(H,86,105)(H,87,107)(H,102,103)(H,109,110)(H4,77,78,80)(H3,79,81,111)/t39-,41-,42-,43-,44-,45+,46-,52+,53+,54+,55+,56+,66+/m1/s1
• InChIKey: JDNXUYFGEICAMR-SHNPDUTGSA-N
• XLogP: -0.78
• TPSA: 618.42 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.85
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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 (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid (CID 158885273) is (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid is C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCn3cc(nn3)CC[C@@H](C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)C2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC1=O.

What is the InChIKey of (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

The InChIKey is JDNXUYFGEICAMR-SHNPDUTGSA-N. The full InChI is InChI=1S/C74H101N17O20S2/c1-39(92)66-62(99)31-45(33-65(102)103)71(108)91-23-6-11-56(91)61(98)30-42(7-4-21-80-73(77)78)68(105)86-55-38-113-112-37-54(83-64(101)34-75)59(96)29-44(70(107)87-66)20-24-90-36-48(88-89-90)15-18-52(57(94)32-46(72(109)110)25-40-12-16-49(93)17-13-40)84-69(106)43(14-19-63(76)100)28-58(95)53(26-47-35-82-51-10-3-2-9-50(47)51)85-67(104)41(27-60(55)97)8-5-22-81-74(79)111/h2-3,9-10,12-13,16-17,35-36,39,41-46,52-56,66,82,92-93H,4-8,11,14-15,18-34,37-38,75H2,1H3,(H2,76,100)(H,83,101)(H,84,106)(H,85,104)(H,86,105)(H,87,107)(H,102,103)(H,109,110)(H4,77,78,80)(H3,79,81,111)/t39-,41-,42-,43-,44-,45+,46-,52+,53+,54+,55+,56+,66+/m1/s1.

What are the key properties of (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid?

(2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 1612.85 g/mol, XLogP of -0.78, 24 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 158885273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).